Molecule card · MolClass #28458
24821422
24821422: 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
- 24821422Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28458
- InChIKey
- INTSQZUMZLIXHH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)SC1=NC(=O)N2C=CC=CC2(=N1)
- Standard InChI
- InChI=1S/C12H13N3O3S/c1-3-18-10(16)8(2)19-11-13-9-6-4-5-7-15(9)12(17)14-11/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CN=C2C=CC=CN2[CH]1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.459
- 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 · 24821422