Molecule card · MolClass #32200
14740550
14740550: 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
- 14740550Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32200
- InChIKey
- PPFBVVKWYQVYKJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#Cc1cccc(c1)[N+](=O)[O-])c2ccccc2
- Standard InChI
- InChI=1S/C15H9NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11H
- Stored Murcko scaffold
- C(#Cc1ccccc1)[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.
- JFD 02342#66655
- O=C(C#Cc1ccccc1)c1ccccc1#152097
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
- 60.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.128
- 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 · 14740550