Molecule card · MolClass #12782

1523976

1523976: 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: 12782
InChIKey: WVVFHIJRYPCGOS-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3nc(nc(NCCN1CCCC1)c3(c2))c4ccccc4
Standard InChI: InChI=1S/C21H24N4O/c1-26-17-9-10-19-18(15-17)21(22-11-14-25-12-5-6-13-25)24-20(23-19)16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,23,24)
Stored Murcko scaffold: n1c(nc(NCCN2CCCC2)c3ccccc13)-c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.761; 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 · 1523976