Molecule card · MolClass #33324
3712741
3712741: 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
- 3712741Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33324
- InChIKey
- FIXHDGIVTJXLGH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1c5[nH]nc(c2nc3ccccc3([nH]2))c5(c4ccccc4)
- Standard InChI
- InChI=1S/C21H14N4O/c1-13-15(11-12-26-13)19-18(14-7-3-2-4-8-14)20(25-24-19)21-22-16-9-5-6-10-17(16)23-21/h2-12H,1H3
- Stored Murcko scaffold
- n1[nH]c(-c2cocc2)c(-c3ccccc3)c1-c4nc5ccccc5[nH]4
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
- 2
- 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
- 70.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.61
- 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 · 3712741