Molecule card · MolClass #11522

1952217

1952217: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11522
InChIKey: KLPFSEFRHSQXNS-UHFFFAOYSA-N
Canonical SMILES: CN3Cc1ccccc1C4NCCCC4(COCC3(Cc2ccccc2))
Standard InChI: InChI=1S/C23H24N2O/c1-25-15-19-10-5-6-12-22(19)23-20(11-7-13-24-23)16-26-17-21(25)14-18-8-3-2-4-9-18/h2-13,21H,14-17H2,1H3
Stored Murcko scaffold: n1cccc2c1-c3ccccc3CNC(COC2)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: 25.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.752; 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 · 1952217
Auto-fluorescence Prediction
Dataset #13 · 1952217