Molecule card · MolClass #33871
24785539
24785539: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24785539Antifungal Pump Inhibitors · compound_name24785539Mitochondrial Fusion · compound_name
- MolClass ID
- 33871
- InChIKey
- YLEGVVLFGXFLCF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3Nc2ccccc2C(CC)(CC)O3
- Standard InChI
- InChI=1S/C20H25NO2/c1-4-20(5-2)17-9-7-8-10-18(17)21-19(23-20)15-11-13-16(14-12-15)22-6-3/h7-14,19,21H,4-6H2,1-3H3
- Stored Murcko scaffold
- O1Cc2ccccc2NC1c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.806
- 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 · 24785539
Mitochondrial Fusion
Dataset #19 · 24785539