Molecule card · MolClass #42918
17505632
17505632: 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
- 17505632Mitochondrial Fusion · compound_name
- MolClass ID
- 42918
- InChIKey
- MXSBVRIRAGTFCX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nccn1c2cc(nc3c(cnn23)c4ccccc4)C(C)(C)C
- Standard InChI
- InChI=1S/C20H21N5/c1-14-21-10-11-24(14)18-12-17(20(2,3)4)23-19-16(13-22-25(18)19)15-8-6-5-7-9-15/h5-13H,1-4H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccnc3c(cnn32)-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.
- 17505720#26712
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 17505632