Molecule card · MolClass #40043
7968358
7968358: 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
- 7968358Mitochondrial Fusion · compound_name
- MolClass ID
- 40043
- InChIKey
- BHMRVXBKMPSDAR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3CC(c2cccc(c2)OC)n4nc(N)nc4(N3)
- Standard InChI
- InChI=1S/C19H21N5O2/c1-25-14-8-6-12(7-9-14)16-11-17(13-4-3-5-15(10-13)26-2)24-19(21-16)22-18(20)23-24/h3-10,16-17H,11H2,1-2H3,(H3,20,21,22,23)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.212
- 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 · 7968358