Molecule card · MolClass #28973
17515883
17515883: 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
- 17515883Antifungal Pump Inhibitors · compound_name17515883Mitochondrial Fusion · compound_name
- MolClass ID
- 28973
- InChIKey
- HXLDPLMLVQVQIH-CPNJWEJPSA-N
- Canonical SMILES
- CC2(C)(CC(=O)CC(=O)C2(=NNc1c(cc(cc1Cl)Cl)Cl))
- Standard InChI
- InChI=1S/C14H13Cl3N2O2/c1-14(2)6-8(20)5-11(21)13(14)19-18-12-9(16)3-7(15)4-10(12)17/h3-4,18H,5-6H2,1-2H3/b19-13+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]C[CH]CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.625 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.735
- 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 · 17515883
Mitochondrial Fusion
Dataset #19 · 17515883