Molecule card · MolClass #13094

1917927

1917927: 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: 13094
InChIKey: OVJSCZJTTHQRKD-UHFFFAOYSA-N
Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)N2CCC(=N2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C17H18ClN3O3S/c18-14-3-1-13(2-4-14)17-9-11-21(20-17)15-5-7-16(8-6-15)25(23,24)19-10-12-22/h1-8,19,22H,9-12H2
Stored Murcko scaffold: N1=C(c2ccccc2)CCN1c3ccccc3

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.

1912899#12429
1912775#12493
1917520#13020
1917614#13038
1917721#13068
1917754#13071
1917853#13084
22410167#49976

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.501; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917927