Molecule card · MolClass #27532
47194484
47194484: 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
- 47194484Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27532
- InChIKey
- NBHUALIFNSDNBD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC2=CC=C(C=CC2(=O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12N2O3/c1-10-2-4-11(5-3-10)15-13-8-6-12(16(18)19)7-9-14(13)17/h2-9H,1H3,(H,15,17)
- Stored Murcko scaffold
- C=1C=C[CH]C(=CC1)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.05
- 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 · 47194484