Molecule card · MolClass #12557

1913795

1913795: 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: 12557
InChIKey: RDQWQMVBBQKHGH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(N=Nc2ccc(NC(=O)c1ccco1)c(C)c2)
Standard InChI: InChI=1S/C19H17N3O2/c1-13-6-3-4-7-17(13)22-21-15-9-10-16(14(2)12-15)20-19(23)18-8-5-11-24-18/h3-12H,1-2H3,(H,20,23)
Stored Murcko scaffold: N(=Nc1ccc(cc1)N[CH]c2occc2)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.456; 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 · 1913795