Molecule card · MolClass #46866
848161
848161: 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
- 848161Mitochondrial Fusion · compound_name
- MolClass ID
- 46866
- InChIKey
- CPZBROSJUDOHOD-WCIBSUBMSA-N
- Canonical SMILES
- CC(=CCn3c(NCCCn1ccnc1)nc2c3(C(=O)NC(=O)N2(C)))Cl
- Standard InChI
- InChI=1S/C16H20ClN7O2/c1-11(17)4-8-24-12-13(22(2)16(26)21-14(12)25)20-15(24)19-5-3-7-23-9-6-18-10-23/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,19,20)(H,21,25,26)/b11-4-
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2nc3[N][CH]N[CH]c3[nH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.829 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.432
- 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 · 848161