Molecule card · MolClass #46481
14740190
14740190: 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
- 14740190Mitochondrial Fusion · compound_name
- MolClass ID
- 46481
- InChIKey
- VMFABBZIIJAPEI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(C(=O)N1c2cc(cc(c2)Cl)Cl)N3CCC(CC3)c4nc5ccccc5(o4)
- Standard InChI
- InChI=1S/C22H19Cl2N3O3/c23-14-9-15(24)11-16(10-14)27-20(28)12-18(22(27)29)26-7-5-13(6-8-26)21-25-17-3-1-2-4-19(17)30-21/h1-4,9-11,13,18H,5-8,12H2
- Stored Murcko scaffold
- n1c2ccccc2oc1C3CCN(CC3)C4[CH]N([CH]C4)c5ccccc5
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
- 5
- 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
- 66.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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.
Mitochondrial Fusion
Dataset #19 · 14740190