Molecule card · MolClass #28069
24821851
24821851: 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
- 24821851Antifungal Pump Inhibitors · compound_name24821851Mitochondrial Fusion · compound_name
- MolClass ID
- 28069
- InChIKey
- UJHYBEJAFQDNLM-UHFFFAOYSA-N
- Canonical SMILES
- OC=2C=CN(C(=O)C=2(Cc1c(F)cccc1Cl))C3CC3
- Standard InChI
- InChI=1S/C15H13ClFNO2/c16-12-2-1-3-13(17)10(12)8-11-14(19)6-7-18(15(11)20)9-4-5-9/h1-3,6-7,9,19H,4-5,8H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2=CC=CN([CH]2)C3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.721 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 24821851
Mitochondrial Fusion
Dataset #19 · 24821851