Molecule card · MolClass #51490
14740813
14740813: 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
- 14740813Mitochondrial Fusion · compound_name
- MolClass ID
- 51490
- InChIKey
- BKTNVMWBVAWCPV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3CC(=O)c4cnc(Nc2cc(C)cc(C)c2)nc4(C3)
- Standard InChI
- InChI=1S/C23H23N3O2/c1-14-8-15(2)10-18(9-14)25-23-24-13-20-21(26-23)11-17(12-22(20)27)16-4-6-19(28-3)7-5-16/h4-10,13,17H,11-12H2,1-3H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cc2[CH]CC(c3ccccc3)Cc2nc1Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.838
- 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 · 14740813