Molecule card · MolClass #48627
17408740
17408740: 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
- 17408740Mitochondrial Fusion · compound_name
- MolClass ID
- 48627
- InChIKey
- CPBBFNFTZJGGOB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NNC(=O)CN2CCC(CC2)n4nnc3cc(ccc34)C(F)(F)F
- Standard InChI
- InChI=1S/C22H23F3N6O3/c1-34-17-5-2-14(3-6-17)21(33)28-27-20(32)13-30-10-8-16(9-11-30)31-19-7-4-15(22(23,24)25)12-18(19)26-29-31/h2-7,12,16H,8-11,13H2,1H3,(H,27,32)(H,28,33)
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCN(C[CH]NN[CH]c4ccccc4)CC3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.007
- 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 · 17408740