Molecule card · MolClass #27441
26670952
26670952: 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
- 26670952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27441
- InChIKey
- TTZQBZLVDIWQQY-YAXRCOADSA-N
- Canonical SMILES
- COc3ccc(C=Nn1cncn1)cc3(Cn2cc(cn2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H13N7O3/c1-24-14-3-2-11(5-17-20-10-15-9-18-20)4-12(14)7-19-8-13(6-16-19)21(22)23/h2-6,8-10H,7H2,1H3/b17-5+
- Stored Murcko scaffold
- n1cnn(N=Cc2cccc(c2)Cn3nccc3)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.672
- 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 · 26670952