Molecule card · MolClass #51870
14724487
14724487: 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
- 14724487Mitochondrial Fusion · compound_name
- MolClass ID
- 51870
- InChIKey
- ROMVONNLUUTGEF-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(NCC)nc(n1)SCCOC(=O)COc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C17H21Cl2N5O3S/c1-3-20-15-22-16(21-4-2)24-17(23-15)28-8-7-26-14(25)10-27-13-6-5-11(18)9-12(13)19/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22,23,24)
- Stored Murcko scaffold
- n1cnc(nc1)SCCO[CH]COc2ccccc2
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.
- 652076#11021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.933
- 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 · 14724487