Molecule card · MolClass #13594

1023614

1023614: 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: 13594
InChIKey: NTSGEVXMOPCWCT-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1c3nc2ccccc2s3)Cl
Standard InChI: InChI=1S/C13H8ClNOS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
Stored Murcko scaffold: n1c(sc2ccccc12)-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.

130-17-6#2781
92-36-4#6778
1919692#13360
1024363#13366
17509013#50573
4254756#52130

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 61.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.836; 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 · 1023614