Molecule card · MolClass #43095
7965465
7965465: 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
- 7965465Mitochondrial Fusion · compound_name
- MolClass ID
- 43095
- InChIKey
- XUPILGHXJPNWCZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3CC(c2ccc(cc2)C(C)C)n4nc(N)nc4(N3)
- Standard InChI
- InChI=1S/C21H25N5O/c1-13(2)14-7-9-15(10-8-14)19-12-18(16-5-4-6-17(11-16)27-3)23-21-24-20(22)25-26(19)21/h4-11,13,18-19H,12H2,1-3H3,(H3,22,23,24,25)
- 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
- 77.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.702
- 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 · 7965465