Molecule card · MolClass #40989
3714469
3714469: 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
- 3714469Mitochondrial Fusion · compound_name
- MolClass ID
- 40989
- InChIKey
- TTZRSZJRAFHWKW-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(C)nc1cc(ccc12)c3nnc(o3)c5c(C)onc5(c4ccccc4)
- Standard InChI
- InChI=1S/C22H19N5O2/c1-4-27-14(3)23-17-12-16(10-11-18(17)27)21-24-25-22(28-21)19-13(2)29-26-20(19)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
- Stored Murcko scaffold
- n1nc(oc1-c2ccc3[nH]cnc3c2)-c4conc4-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.837
- 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 · 3714469