Molecule card · MolClass #28197
24820400
24820400: 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
- 24820400Antifungal Pump Inhibitors · compound_name24820400Mitochondrial Fusion · compound_name
- MolClass ID
- 28197
- InChIKey
- KAAXKGCLBNYJEE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)N3CCN4C(=O)c1ccccc1C34(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C18H14Cl2N2O2/c19-11-16(23)21-9-10-22-17(24)14-3-1-2-4-15(14)18(21,22)12-5-7-13(20)8-6-12/h1-8H,9-11H2
- Stored Murcko scaffold
- [N]1CCN2[CH]c3ccccc3C12c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · 24820400
Mitochondrial Fusion
Dataset #19 · 24820400