Molecule card · MolClass #50870
17415510
17415510: 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
- 17415510Mitochondrial Fusion · compound_name
- MolClass ID
- 50870
- InChIKey
- KJJJGGKJFOHOCE-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CN(C)C(c1ccccc1)c3nnnn3(c2ccccc2(C)))c(OC)c4(C)
- Standard InChI
- InChI=1S/C26H29N5O2/c1-18-11-9-10-14-22(18)31-26(27-28-29-31)24(20-12-7-6-8-13-20)30(3)17-21-15-16-23(32-4)19(2)25(21)33-5/h6-16,24H,17H2,1-5H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C(NCc3ccccc3)c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.104
- 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 · 17415510