Molecule card · MolClass #150648

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2cccc3ccccc32)c2cc(OCCCO)ccc2N1C(=O)…: 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: 150648
InChIKey: GTPAPOLEGAUOTB-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C5=CC=CC=6C=CC=CC65)CC=7OC=8C=CC=CC8C7)C
Standard InChI: InChI=1S/C49H44N2O7/c1-3-12-45(57-32(2)53)48-47(50(31-39-29-37-16-7-9-20-44(37)58-39)49(55)41-19-10-17-35-14-6-8-18-40(35)41)42-30-38(56-26-11-25-52)23-24-43(42)51(48)46(54)28-33-21-22-34-13-4-5-15-36(34)27-33/h3-10,13-24,27,29-30,45,47-48,52H,1,11-12,25-26,28,31H2,2H3
Stored Murcko scaffold: o1c2ccccc2cc1CN([CH]c3cccc4ccccc43)C5c6ccccc6N([CH]Cc7ccc8ccccc8c7)C5

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: 7; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 17; CDK 2.12 · 2026-09-25
Topological polar surface area: 109.52 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 772.885 g/mol; CDK 2.12 · 2026-09-25
XLogP: 9.045; CDK 2.12 · 2026-09-25

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: 55.8%
Applicability domain: In domain
Scaffold similarity: 62.0%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.6%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-09-25

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: 38.1%

Recorded 2026-09-25

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

Ensemble · model #2 · build #244

app-

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.