Molecule card · MolClass #150583

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150583
InChIKey: NUCSSHJDAGNXMJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C=5C=CC(=CC5)C=6C=CC=CC6)CC=7OC=8C=CC=CC8C7)C
Standard InChI: InChI=1S/C49H43N3O7/c1-3-12-45(58-32(2)54)47-46(40-30-38(57-28-11-27-53)24-26-43(40)52(47)49(56)42-25-23-35-15-7-9-17-41(35)50-42)51(31-39-29-37-16-8-10-18-44(37)59-39)48(55)36-21-19-34(20-22-36)33-13-5-4-6-14-33/h3-10,13-26,29-30,45-47,53H,1,11-12,27-28,31H2,2H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]c5ccc(cc5)-c6ccccc6)Cc7oc8ccccc8c7)C3

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-09-24
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-24
Rotatable bonds: 17; CDK 2.12 · 2026-09-24
Topological polar surface area: 122.41 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 785.883 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.833; CDK 2.12 · 2026-09-24

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 50.9%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-24

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-09-24

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 69.8%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-09-24

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.