Molecule card · MolClass #31880
26731145
26731145: 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
- 26731145Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31880
- InChIKey
- HCCZYSHZNRQNIN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2cc3nc4C(=O)N(Cc1ccccc1)Cc4(c(O)n3(n2))
- Standard InChI
- InChI=1S/C19H20N4O2/c1-19(2,3)14-9-15-20-16-13(17(24)23(15)21-14)11-22(18(16)25)10-12-7-5-4-6-8-12/h4-9,24H,10-11H2,1-3H3
- Stored Murcko scaffold
- n1ccc2nc3[CH]N(Cc4ccccc4)Cc3cn12
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
- 70.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.823
- 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 · 26731145