Molecule card · MolClass #26459
14724413
14724413: 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
- 14724413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26459
- InChIKey
- BHVIUIIITMXBCN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC2=NN(C(C)=O)C1(CCCCC1)S2
- Standard InChI
- InChI=1S/C11H17N3O2S/c1-8(15)12-10-13-14(9(2)16)11(17-10)6-4-3-5-7-11/h3-7H2,1-2H3,(H,12,13,15)
- Stored Murcko scaffold
- N=1[N]C2(SC1)CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.738
- 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 · 14724413