Molecule card · MolClass #50418
17514201
17514201: 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
- 17514201Mitochondrial Fusion · compound_name
- MolClass ID
- 50418
- InChIKey
- TVZKPSIKBLOQJQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C6c3c(ccc2ccccc23)OC=5N=CN(Cc4ccco4)C(=N)C=56
- Standard InChI
- InChI=1S/C27H21N3O3/c1-31-19-11-8-18(9-12-19)23-24-21-7-3-2-5-17(21)10-13-22(24)33-27-25(23)26(28)30(16-29-27)15-20-6-4-14-32-20/h2-14,16,23,28H,15H2,1H3
- Stored Murcko scaffold
- N1=CN([CH]C2=C1Oc3ccc4ccccc4c3C2c5ccccc5)Cc6occc6
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.
- 17514194#50408
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 71.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.288
- 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 · 17514201