Molecule card · MolClass #9032

581-64-6

581-64-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 9032
InChIKey: CBBMGBGDIPJEMI-UHFFFAOYSA-N
Canonical SMILES: Nc2ccc3nc1ccc(N)cc1[s+]c3(c2)
Standard InChI: InChI=1S/C12H10N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6H,13-14H2/q+1
Stored Murcko scaffold: n1c2ccccc2[s+]c3ccccc13

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.

61-73-4#8866
92-31-9#8872
[ClH-].O.CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C#156145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.764; 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 · 581-64-6
BetaCell Transdifferentiation
Dataset #11 · 1011013