Molecule card · MolClass #29321
4243300
4243300: 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
- 4243300Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29321
- InChIKey
- LBFIMGGLFHIMIU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc2cccc3N=C(C)Nc1c23
- Standard InChI
- InChI=1S/C14H12N2O/c1-8(17)11-7-6-10-4-3-5-12-13(10)14(11)16-9(2)15-12/h3-7H,1-2H3,(H,15,16)
- Stored Murcko scaffold
- N1=CNc2cccc3cccc1c32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.125
- 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 · 4243300