Molecule card · MolClass #11503

1952186

1952186: 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: 11503
InChIKey: JLKPNZOMNUCGIJ-UHFFFAOYSA-N
Canonical SMILES: CN3Cc1ccccc1c4cc(F)ccc4(COCC3(Cc2ccccc2))
Standard InChI: InChI=1S/C24H24FNO/c1-26-15-19-9-5-6-10-23(19)24-14-21(25)12-11-20(24)16-27-17-22(26)13-18-7-3-2-4-8-18/h2-12,14,22H,13,15-17H2,1H3
Stored Murcko scaffold: O1Cc2ccccc2-c3ccccc3CNC(C1)Cc4ccccc4

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: 361.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.874; 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 · 1952186