Molecule card · MolClass #28875
47195562
47195562: 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
- 47195562Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28875
- InChIKey
- IWWQGRWPBVKBAO-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)c2ccccc2(C#Cc1ccccc1)
- Standard InChI
- InChI=1S/C15H12N2O/c16-17-15(18)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,16H2,(H,17,18)
- Stored Murcko scaffold
- C(#Cc1ccccc1)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.
- 17415422#33758
- KM 08947#55864
- CN(C)C=CC(=O)c1ccc(C#Cc2ccccc2)cc1#150832
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.029
- 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 · 47195562