Molecule card · MolClass #33373
24814686
24814686: 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
- 24814686Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33373
- InChIKey
- PHWOXXWDZBNAIG-VCHYOVAHSA-N
- Canonical SMILES
- O=C3c4ccc(cc4(NC(c1ccco1)N3(N=Cc2ccco2)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12N4O5/c22-17-13-6-5-11(21(23)24)9-14(13)19-16(15-4-2-8-26-15)20(17)18-10-12-3-1-7-25-12/h1-10,16,19H/b18-10+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]c3ccccc3NC2c4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.563
- 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 · 24814686