Molecule card · MolClass #28045
17512713
17512713: 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
- 17512713Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28045
- InChIKey
- WZPULXTWYBZUOB-UHFFFAOYSA-N
- Canonical SMILES
- CN3c1ccccc1C4(C)(CCCC2=Cc5cc(cc(c5(OC234))[N+](=O)[O-])[N+](=O)[O-])
- Standard InChI
- InChI=1S/C21H19N3O5/c1-20-9-5-6-14-10-13-11-15(23(25)26)12-18(24(27)28)19(13)29-21(14,20)22(2)17-8-4-3-7-16(17)20/h3-4,7-8,10-12H,5-6,9H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2C=C3CCCC4c5ccccc5NC134
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.394
- 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 · 17512713