Molecule card · MolClass #11409

1952003

1952003: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11409
InChIKey: NPEJHSXNKZXWDN-NTEUORMPSA-N
Canonical SMILES: COC(=O)C=Cc3cc(OC)c4oc(c1ccccc1)c(C(=O)c2ccc(cc2)OC)c4(c3)
Standard InChI: InChI=1S/C27H22O6/c1-30-20-12-10-18(11-13-20)25(29)24-21-15-17(9-14-23(28)32-3)16-22(31-2)27(21)33-26(24)19-7-5-4-6-8-19/h4-16H,1-3H3/b14-9+
Stored Murcko scaffold: o1c2ccccc2c([CH]c3ccccc3)c1-c4ccccc4

Registry normalization: MIGRATED_RAW. 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.

1952005#11410
1952031#11428
1952035#11431

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.392; CDK 2.12 · 2026-08-19

Saved model predictions

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

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952003