Molecule card · MolClass #32403
4260662
4260662: 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
- 4260662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32403
- InChIKey
- YVZVATKCIBNZNI-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2c(c1ccccc1)n4c5ccccc5(N=Cc4(c2N(C)C3(=O)))
- Standard InChI
- InChI=1S/C21H16N4O2/c1-23-19-16-12-22-14-10-6-7-11-15(14)25(16)18(13-8-4-3-5-9-13)17(19)20(26)24(2)21(23)27/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cnc2c(c1)c(-c3ccccc3)n-4c2C=Nc5ccccc54
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 4260662