Molecule card · MolClass #150762

CCOP(=O)(Cn1ccc(n1)NC(=O)c1cc(cc(c1)OC(C)C)Oc1cnc(cn1)C(=O)N1CCC1)OCC

CCOP(=O)(Cn1ccc(n1)NC(=O)c1cc(cc(c1)OC(C)C)Oc1cnc(cn1)C(=O)N1CCC1)OCC: molecular structure, identifiers, source datasets and 4 saved model results in MolClass.

0 source records · 4 model builds with saved results

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Structure and identifiers

MolClass ID: 150762
InChIKey: OYUDYQMFVRHPIY-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=NN(C=C1)CP(=O)(OCC)OCC)C=2C=C(OC3=NC=C(N=C3)C(=O)N4CCC4)C=C(OC(C)C)C2
Standard InChI: InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)
Stored Murcko scaffold: n1cc(ncc1Oc2cccc([CH]Nc3n[nH]cc3)c2)[CH]N4CCC4

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: 10; CDK 2.12 · 2026-10-11
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-11
Rotatable bonds: 15; CDK 2.12 · 2026-10-11
Topological polar surface area: 156.81 Å²; CDK 2.12 · 2026-10-11
Molecular weight: 572.551 g/mol; CDK 2.12 · 2026-10-11
XLogP: 2.179; CDK 2.12 · 2026-10-11

Saved model predictions

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

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-11

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-11

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

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.1%

Recorded 2026-10-11

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-11

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.