Molecule card · MolClass #33002
46501278
46501278: 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
- 46501278Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33002
- InChIKey
- VOYWJNWCKFCMPN-FHERZECASA-N
- Canonical SMILES
- N#CC3C4OC4(c1ccccc1N3(C(=O)c2ccccc2))
- Standard InChI
- InChI=1S/C17H12N2O2/c18-10-14-16-15(21-16)12-8-4-5-9-13(12)19(14)17(20)11-6-2-1-3-7-11/h1-9,14-16H/t14-,15?,16?/m0/s1
- Stored Murcko scaffold
- O1C2c3ccccc3N([CH]c4ccccc4)CC12
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
- 4
- 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
- 56.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.159
- 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 · 46501278