Molecule card · MolClass #14708
1921749
1921749: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7973902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14708
- InChIKey
- TZPMRHXGKBJIGV-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC2(O)(c3nonc3(CCC2(N)([N+]=1([O-]))))
- Standard InChI
- InChI=1S/C9H12N4O3/c1-5-4-8(14)7-6(11-16-12-7)2-3-9(8,10)13(5)15/h14H,2-4,10H2,1H3
- Stored Murcko scaffold
- n1onc2c1CCC3[NH+]=CCC23
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.868
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1921749
Antifungal Pump Inhibitors
Dataset #18 · 7973902