Molecule card · MolClass #29800
17432233
17432233: 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
- 17432233Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29800
- InChIKey
- LCKHLRANAFSULA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)ON=C2CCCC2
- Standard InChI
- InChI=1S/C12H14N2O2/c15-12(13-10-6-2-1-3-7-10)16-14-11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2,(H,13,15)
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=C2CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.265
- 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 · 17432233