Molecule card · MolClass #34555

24838815

24838815: 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: 24838815Antifungal Pump Inhibitors · compound_name
MolClass ID: 34555
InChIKey: KYHLDBMCKOJLHK-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)NC(=O)CCNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)C(=O)N3(C)
Standard InChI: InChI=1S/C17H19N5O5S2/c1-10-9-28-16(19-10)20-14(23)6-7-18-29(26,27)11-4-5-13-12(8-11)15(24)22(3)17(25)21(13)2/h4-5,8-9,18H,6-7H2,1-3H3,(H,19,20,23)
Stored Murcko scaffold: n1cnc2ccc(SNCC[CH]Nc3nccs3)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.368; 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 · 24838815