Molecule card · MolClass #28055
17414024
17414024: 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
- 17414024Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28055
- InChIKey
- NUAANDVMJXQRAH-AQTBWJFISA-N
- Canonical SMILES
- CC(C)(C(=O)c1ccccc1)[N+]([O-])=Cc2ccccc2
- Standard InChI
- InChI=1S/C17H17NO2/c1-17(2,16(19)15-11-7-4-8-12-15)18(20)13-14-9-5-3-6-10-14/h3-13H,1-2H3/b18-13-
- Stored Murcko scaffold
- c1ccc(cc1)C=[NH+]C[CH]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.321
- 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 · 17414024