Molecule card · MolClass #29731
24820493
24820493: 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
- 24820493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29731
- InChIKey
- OVNZZRDNCUSTQX-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CNc1nc(c(C#N)s1)Cl
- Standard InChI
- InChI=1S/C7H8ClN3OS/c1-4(12)3-10-7-11-6(8)5(2-9)13-7/h4,12H,3H2,1H3,(H,10,11)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 97.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.285
- 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 · 24820493