Molecule card · MolClass #32787
24833466
24833466: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24833466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32787
- InChIKey
- KJKHBRAIWVBQQD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(nc1(O))SCc3nc(O)c4c2CCCCc2sc4(n3)
- Standard InChI
- InChI=1S/C15H15N5O2S2/c1-7-12(21)18-15(20-19-7)23-6-10-16-13(22)11-8-4-2-3-5-9(8)24-14(11)17-10/h2-6H2,1H3,(H,16,17,22)(H,18,20,21)
- Stored Murcko scaffold
- n1nc(ncc1)SCc2ncc3c(n2)sc4c3CCCC4
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.
- 26669781#26851
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.399
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24833466