Molecule card · MolClass #27239

49647496

49647496: 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: 49647496Antifungal Pump Inhibitors · compound_name
MolClass ID: 27239
InChIKey: KOZJCYCTYURWJP-UHFFFAOYSA-N
Canonical SMILES: CC(O)CNc1nc(nc3c1c2CCN(C)Cc2s3)SC
Standard InChI: InChI=1S/C14H20N4OS2/c1-8(19)6-15-12-11-9-4-5-18(2)7-10(9)21-13(11)17-14(16-12)20-3/h8,19H,4-7H2,1-3H3,(H,15,16,17)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCNC3

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.

1946286#14794
49680809#26636
862566#39520
862887#45671

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.922; 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 · 49647496