Molecule card · MolClass #26715
17388043
17388043: 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
- 17388043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26715
- InChIKey
- WOICMTISVRTNNS-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N3c1ccc(C)cc1C2=NNC(NC23(O))=S
- Standard InChI
- InChI=1S/C13H14N4O2S/c1-3-10(18)17-9-5-4-7(2)6-8(9)11-13(17,19)14-12(20)16-15-11/h4-6,19H,3H2,1-2H3,(H2,14,16,20)
- Stored Murcko scaffold
- N=1N[CH]NC2[N]c3ccccc3C12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.359
- 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 · 17388043