Molecule card · MolClass #30776
24805787
24805787: 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
- 24805787Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30776
- InChIKey
- NZCVTPRHJFNFIN-UHFFFAOYSA-N
- Canonical SMILES
- CCCOCC(O)CCc1nnc(n1(CC=C))S
- Standard InChI
- InChI=1S/C12H21N3O2S/c1-3-7-15-11(13-14-12(15)18)6-5-10(16)9-17-8-4-2/h3,10,16H,1,4-9H2,2H3,(H,14,18)
- Stored Murcko scaffold
- n1nc[nH]c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 98.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 24805787