Molecule card · MolClass #27461
24781963
24781963: 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
- 24781963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27461
- InChIKey
- PVGVBMADBWZECV-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(c1)C(=O)N=NC2=C(O)c4cccc3cccc2c34
- Standard InChI
- InChI=1S/C19H12N2O3/c22-13-7-1-6-12(10-13)19(24)21-20-17-14-8-2-4-11-5-3-9-15(16(11)14)18(17)23/h1-10,22-23H
- Stored Murcko scaffold
- N(=NC1=Cc2cccc3cccc1c32)[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.997
- 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 · 24781963