Molecule card · MolClass #42410
14741459
14741459: 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
- 14741459Mitochondrial Fusion · compound_name
- MolClass ID
- 42410
- InChIKey
- RSUWMBZBCCMWDG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC7=Nc2ccccc2N6C7(=Nc4c(c(C)nn4(c3ccc(C)cc3))C6(c5cccnc5))
- Standard InChI
- InChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35)
- Stored Murcko scaffold
- n1cccc(c1)C2c3cnn(-c4ccccc4)c3N=C5C(=Nc6ccccc6N52)Nc7ccccc7
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 525.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.898
- 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 · 14741459