Molecule card · MolClass #12808

1915788

1915788: 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: 12808
InChIKey: GZOUZHJSOYSGHN-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)NNC(NC34(CC2CC(CC(C2)C3)C4))=S
Standard InChI: InChI=1S/C17H23N3S/c21-16(20-19-15-4-2-1-3-5-15)18-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14,19H,6-11H2,(H2,18,20,21)
Stored Murcko scaffold: c1ccc(cc1)NN[CH]NC23CC4CC(CC(C4)C2)C3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.051; 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 · 1915788