Molecule card · MolClass #34780
22416210
22416210: 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
- 22416210Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34780
- InChIKey
- VLTZONYFQFOYOS-ZHACJKMWSA-N
- Canonical SMILES
- c1ccc(cc1)N4N=C(C=Cc2ccco2)CC4(c3ccco3)
- Standard InChI
- InChI=1S/C19H16N2O2/c1-2-6-16(7-3-1)21-18(19-9-5-13-23-19)14-15(20-21)10-11-17-8-4-12-22-17/h1-13,18H,14H2/b11-10+
- Stored Murcko scaffold
- N1=C(C=Cc2occc2)CC(c3occc3)N1c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.258
- 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 · 22416210