Molecule card · MolClass #8872

92-31-9

92-31-9: 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: 8872
InChIKey: RQNADZJRELIICT-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3nc1ccc(cc1[s+]c3(cc2(N)))N(C)C
Standard InChI: InChI=1S/C15H16N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3/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
581-64-6#9032
[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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.016; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 92-31-9