Molecule card · MolClass #12616

1914722

1914722: 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: 12616
InChIKey: DNKLHOMVPPUPID-RYQLWAFASA-N
Canonical SMILES: Oc1ccc(cc1)C=Nc2cccc3c(cccc23)N=Cc4ccc(O)cc4
Standard InChI: InChI=1S/C24H18N2O2/c27-19-11-7-17(8-12-19)15-25-23-5-1-3-21-22(23)4-2-6-24(21)26-16-18-9-13-20(28)14-10-18/h1-16,27-28H/b25-15+,26-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc3c(N=Cc4ccccc4)cccc23

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.

1914769#13256
1919297#13324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.298; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914722