Molecule card · MolClass #13587

1921879

1921879: 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: 13587
InChIKey: ANPIMMTYDGCFEK-CMDGGOBGSA-N
Canonical SMILES: Cc3cc(C)n(CNc2ccc(C=Cc1ccccc1)cc2)n3
Standard InChI: InChI=1S/C20H21N3/c1-16-14-17(2)23(22-16)15-21-20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-14,21H,15H2,1-2H3/b9-8+
Stored Murcko scaffold: n1cccn1CNc2ccc(C=Cc3ccccc3)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: 1; 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: 29.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.183; 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 · 1921879