Molecule card · MolClass #11523

1952219

1952219: 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: 11523
InChIKey: OYJFXMYFBIDYNZ-UHFFFAOYSA-N
Canonical SMILES: CN5Cc1ccccc1c3c(ccc2ccccc23)COCC5(Cc4ccccc4)
Standard InChI: InChI=1S/C28H27NO/c1-29-18-23-12-6-8-14-27(23)28-24(16-15-22-11-5-7-13-26(22)28)19-30-20-25(29)17-21-9-3-2-4-10-21/h2-16,25H,17-20H2,1H3
Stored Murcko scaffold: O1Cc2ccc3ccccc3c2-c4ccccc4CNC(C1)Cc5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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 · 1952219