Molecule card · MolClass #30115
24795359
24795359: 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
- 24795359Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30115
- InChIKey
- ORVNFQYADISMKE-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc3c(c1)nc2CN(CCn23)c4ccccc4
- Standard InChI
- InChI=1S/C16H14N4O2/c21-20(22)13-6-7-15-14(10-13)17-16-11-18(8-9-19(15)16)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1CN(c4ccccc4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.376
- 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 · 24795359