Molecule card · MolClass #6100

92911-19-8

92911-19-8: 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: 6100
InChIKey: HYOWJSJJAVEHTC-UHFFFAOYSA-N
Canonical SMILES: CNc1ccc(cc1)N=Nc2ccc3ncsc3(c2)
Standard InChI: InChI=1S/C14H12N4S/c1-15-10-2-4-11(5-3-10)17-18-12-6-7-13-14(8-12)19-9-16-13/h2-9,15H,1H3
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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.

Toxicity Benchmark
Dataset #5 · 92911-19-8