Molecule card · MolClass #40068
863350
863350: 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
- 863350Mitochondrial Fusion · compound_name
- MolClass ID
- 40068
- InChIKey
- DNPIORVGMXAAGZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCCNC=1C=C2c3cc(OC)c(cc3(CCN2(C(=O)N=1)))OC
- Standard InChI
- InChI=1S/C21H30N4O3/c1-5-24(6-2)10-7-9-22-20-14-17-16-13-19(28-4)18(27-3)12-15(16)8-11-25(17)21(26)23-20/h12-14H,5-11H2,1-4H3,(H,22,23,26)
- Stored Murcko scaffold
- N1=CC=C2c3ccccc3CCN2[CH]1
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.
- 862547#37794
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 863350