Molecule card · MolClass #25575
7975232
7975232: 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
- 7975232Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25575
- InChIKey
- IRJKPCYJCVDWOF-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NC2(CCCc1c2(no[n+]1([O-])))N(O)C3(C)(C)
- Standard InChI
- InChI=1S/C11H16N4O3/c1-7-10(2,3)15(17)11(12-7)6-4-5-8-9(11)13-18-14(8)16/h17H,4-6H2,1-3H3
- Stored Murcko scaffold
- n1o[nH+]c2c1C3(N=CCN3)CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.285
- 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 · 7975232