Molecule card · MolClass #7680

18463-85-9

18463-85-9: 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: 7680
InChIKey: RRPLFUWADFBRTK-ISLYRVAYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)N=Nc2ccc3ncsc3(c2)
Standard InChI: InChI=1S/C15H14N4S/c1-19(2)13-6-3-11(4-7-13)17-18-12-5-8-14-15(9-12)20-10-16-14/h3-10H,1-2H3/b18-17+
Stored Murcko scaffold: N(=Nc1ccc2ncsc2c1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.266; 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.

Ames Categorization
Dataset #6 · 18463-85-9