Molecule card · MolClass #40976
17506199
17506199: 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
- 17506199Mitochondrial Fusion · compound_name
- MolClass ID
- 40976
- InChIKey
- NZLIGRCYDBUJOC-IORSFJAHSA-N
- Canonical SMILES
- CC36(c1ccccc1C(c2ccccc23)C5C(=O)N(Cc4cccnc4)C(=O)C56)
- Standard InChI
- InChI=1S/C25H20N2O2/c1-25-18-10-4-2-8-16(18)20(17-9-3-5-11-19(17)25)21-22(25)24(29)27(23(21)28)14-15-7-6-12-26-13-15/h2-13,20-22H,14H2,1H3/t20?,21?,22-,25?/m0/s1
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]C3C([CH]2)C4c5ccccc5C3c6ccccc64
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 17506199