Molecule card · MolClass #46537
24790765
24790765: 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
- 24790765Mitochondrial Fusion · compound_name
- MolClass ID
- 46537
- InChIKey
- QPNLMJMEVOKUQS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)C(=O)NCC2OCCN2S(=O)(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H22BrN5O5S/c19-14-2-4-15(5-3-14)30(27,28)24-10-11-29-16(24)12-22-18(26)17(25)21-6-1-8-23-9-7-20-13-23/h2-5,7,9,13,16H,1,6,8,10-12H2,(H,21,25)(H,22,26)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH][CH]NCC2OCCN2Sc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 500.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.778
- 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 · 24790765