Molecule card · MolClass #32807
24822311
24822311: 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
- 24822311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32807
- InChIKey
- CCVQMQINCJUVSY-QGOAFFKASA-N
- Canonical SMILES
- Cc1nn(c(C)c1(C))C(=O)C(C#N)=NNc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H14N6O3/c1-9-10(2)19-20(11(9)3)15(22)13(8-16)18-17-12-6-4-5-7-14(12)21(23)24/h4-7,17H,1-3H3/b18-13+
- Stored Murcko scaffold
- N(=C[CH]n1nccc1)Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.873
- 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 · 24822311