Molecule card · MolClass #34721

24781861

24781861: 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: 24781861Antifungal Pump Inhibitors · compound_name
MolClass ID: 34721
InChIKey: XZPOATCBTIHSDI-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(N(CCN(C)C)Cc2cccs2)=S
Standard InChI: InChI=1S/C17H23N3S2/c1-14-6-4-7-15(12-14)18-17(21)20(10-9-19(2)3)13-16-8-5-11-22-16/h4-8,11-12H,9-10,13H2,1-3H3,(H,18,21)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)Cc2sccc2

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.

24813145#49368
24823398#49571
24812647#49858
17510548#50525

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.316; 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 · 24781861