Molecule card · MolClass #25980
17512065
17512065: 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
- 17512065Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25980
- InChIKey
- SKBKJNVKTVVHAV-UHFFFAOYSA-O
- Canonical SMILES
- CCCCCCC1CC(C)(OC1(=O))C(=O)C[N+]c2nncs2
- Standard InChI
- InChI=1S/C15H23N3O3S/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14/h10-11H,3-9H2,1-2H3,(H,16,18)/p+1
- Stored Murcko scaffold
- n1nc(sc1)[NH2+]C[CH]C2O[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.84
- 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 · 17512065