Molecule card · MolClass #11464

1952118

1952118: 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: 11464
InChIKey: OHMGDVFDSPUSFP-RUZDIDTESA-N
Canonical SMILES: CN4Cc1ccccc1c3c(ccc2ccccc23)OC(C4)c5ccccc5
Standard InChI: InChI=1S/C26H23NO/c1-27-17-21-12-6-8-14-23(21)26-22-13-7-5-9-19(22)15-16-24(26)28-25(18-27)20-10-3-2-4-11-20/h2-16,25H,17-18H2,1H3/t25-/m1/s1
Stored Murcko scaffold: O1c2ccc3ccccc3c2-c4ccccc4CNCC1c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.581; 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 · 1952118