Molecule card · MolClass #43601
3717656
3717656: 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
- 3717656Mitochondrial Fusion · compound_name
- MolClass ID
- 43601
- InChIKey
- BVIGOWRPYONRFZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c4N=C(c2ccccc2)N(C)P(=O)(c34)N5CCOCC5
- Standard InChI
- InChI=1S/C22H24N5O2P/c1-17-20-22(27(24-17)19-11-7-4-8-12-19)23-21(18-9-5-3-6-10-18)25(2)30(20,28)26-13-15-29-16-14-26/h3-12H,13-16H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(N=C(NP2N3CCOCC3)c4ccccc4)n1-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
- 6
- 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
- 72.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.88
- 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 · 3717656