Molecule card · MolClass #28299
4251682
4251682: 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
- 4251682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28299
- InChIKey
- MFRSLKXLFAZRBP-UHFFFAOYSA-N
- Canonical SMILES
- CC2Cc1ccccc1C(C)=N2
- Standard InChI
- InChI=1S/C11H13N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8H,7H2,1-2H3
- Stored Murcko scaffold
- N1=Cc2ccccc2CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.479
- 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 · 4251682