Molecule card · MolClass #12534

1914026

1914026: 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: 12534
InChIKey: JJSYFXZBCOKJCD-AYKLPDECSA-N
Canonical SMILES: Cc3ccc(C=Nc1ccc(cc1)N=Cc2ccc(C)o2)o3
Standard InChI: InChI=1S/C18H16N2O2/c1-13-3-9-17(21-13)11-19-15-5-7-16(8-6-15)20-12-18-10-4-14(2)22-18/h3-12H,1-2H3/b19-11+,20-12+
Stored Murcko scaffold: N(=Cc1occc1)c2ccc(N=Cc3occc3)cc2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.808; 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 · 1914026