Molecule card · MolClass #18266

3120297

3120297: 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: 18266
InChIKey: VLEIHMCXXLCCKI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CN2COc3c(C2)c4OC(=O)C(C)C(C)c4(cc3Cl)
Standard InChI: InChI=1S/C21H20ClNO3/c1-12-4-6-15(7-5-12)9-23-10-17-19-16(8-18(22)20(17)25-11-23)13(2)14(3)21(24)26-19/h4-8H,9-11H2,1-3H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCN(Cc4ccccc4)Cc3c12

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: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.81; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3120297