Molecule card · MolClass #28219
14741570
14741570: 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
- 14741570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28219
- InChIKey
- IEQJTPVFFBPVML-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C5N(C)c2ccccc2c4nc3ccccc3n45
- Standard InChI
- InChI=1S/C20H17N3O/c1-13-11-12-18(24-13)20-22(2)16-9-5-3-7-14(16)19-21-15-8-4-6-10-17(15)23(19)20/h3-12,20H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4NC3c5occc5
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.
- 3712780#36729
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 34.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.102
- 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 · 14741570