Molecule card · MolClass #35206
17387421
17387421: 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
- 17387421Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35206
- InChIKey
- ZYVHICVEXRPVAG-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)N3N=C(CC3(c2ccccc2))c4ccco4
- Standard InChI
- InChI=1S/C19H15N3O3/c23-22(24)16-10-8-15(9-11-16)21-18(14-5-2-1-3-6-14)13-17(20-21)19-7-4-12-25-19/h1-12,18H,13H2
- Stored Murcko scaffold
- N1=C(c2occc2)CC(c3ccccc3)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
- 71.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.181
- 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 · 17387421