Molecule card · MolClass #13232

1918674

1918674: 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: 13232
InChIKey: VAIOARLOBOUMHD-UHFFFAOYSA-N
Canonical SMILES: CN3CCC2C(NC(=O)Cc1ccccc1)c4ccccc4(NC23)
Standard InChI: InChI=1S/C20H19N3O/c1-23-12-11-16-19(15-9-5-6-10-17(15)21-20(16)23)22-18(24)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,22,24)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]Cc3ccccc3)c4c1NCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.819; 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 · 1918674