Molecule card · MolClass #40998
17512056
17512056: 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
- 17512056Mitochondrial Fusion · compound_name
- MolClass ID
- 40998
- InChIKey
- VJECJPLMETXVEK-QCTDFANMSA-N
- Canonical SMILES
- O=C2C3C4CC(C3(C(=O)N2(C1CCCCC1)))C5C(=NOC45)c6ccc(cc6Cl)Cl
- Standard InChI
- InChI=1S/C22H22Cl2N2O3/c23-10-6-7-12(15(24)8-10)19-18-13-9-14(20(18)29-25-19)17-16(13)21(27)26(22(17)28)11-4-2-1-3-5-11/h6-8,11,13-14,16-18,20H,1-5,9H2/t13-,14+,16+,17-,18+,20+/m0/s1
- Stored Murcko scaffold
- N=1OC2C(C1c3ccccc3)C4CC2C5[CH]N([CH]C54)C6CCCCC6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.44
- 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 · 17512056