Molecule card · MolClass #35295

14731363

14731363: 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

Imported compound names: 14731363Antifungal Pump Inhibitors · compound_name
MolClass ID: 35295
InChIKey: UATJDSZWFKXCHT-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)C(Cc1ccccc1)NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C(=O)N3(C)
Standard InChI: InChI=1S/C23H28N4O5S/c1-4-5-13-24-21(28)19(14-16-9-7-6-8-10-16)25-33(31,32)17-11-12-20-18(15-17)22(29)27(3)23(30)26(20)2/h6-12,15,19,25H,4-5,13-14H2,1-3H3,(H,24,28)
Stored Murcko scaffold: n1cnc2ccc(SNCCc3ccccc3)cc2c1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.107; 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.

Antifungal Pump Inhibitors
Dataset #18 · 14731363