Molecule card · MolClass #26862

24799525

24799525: 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: 24799525Antifungal Pump Inhibitors · compound_name
MolClass ID: 26862
InChIKey: DIANEZAUVJHURZ-UHFFFAOYSA-N
Canonical SMILES: CCCn3ncc(CN2CCN(Cc1ccsc1)C(CCO)C2)c3(C)
Standard InChI: InChI=1S/C19H30N4OS/c1-3-6-23-16(2)18(11-20-23)13-21-7-8-22(19(14-21)4-9-24)12-17-5-10-25-15-17/h5,10-11,15,19,24H,3-4,6-9,12-14H2,1-2H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3cscc3)CC2

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.

24800031#36699
24797956#37103

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 72.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.751; 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 · 24799525