Molecule card · MolClass #2546

NOCAS_M387

NOCAS_M387: 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: 2546
InChIKey: GZPOYVTZKHVRHE-UHFFFAOYSA-N
Canonical SMILES: CNCc2ccc(CSCCN=C(NCC(O)c1ccc(O)cc1)NS(C)(=O)=O)o2
Standard InChI: InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)
Stored Murcko scaffold: N(=CNCCc1ccccc1)CCSCc2occc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.074; 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 · NOCAS_M387
Ames Categorization
Dataset #6 · 140695-21-2