Molecule card · MolClass #13309

1273681

1273681: 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: 13309
InChIKey: HNSMZZRBTBEMOV-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2nc1ccccc1s2)c3cccc(c3)Br
Standard InChI: InChI=1S/C14H9BrN2OS/c15-10-5-3-4-9(8-10)13(18)17-14-16-11-6-1-2-7-12(11)19-14/h1-8H,(H,16,17,18)
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]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.

1346-1314#24609
24784324#49766
AZM104#92133
AZM255#92263

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.851; 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.

Xenopus Actin Polymerization
Dataset #12 · 1273681