Molecule card · MolClass #38708
14735018
14735018: 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
- 14735018Mitochondrial Fusion · compound_name
- MolClass ID
- 38708
- InChIKey
- PMVRBPGFRAAYNA-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc5CC1(CCCC1)n3c(nnc3(c2cccs2))c5(cc4(OC))
- Standard InChI
- InChI=1S/C20H21N3O2S/c1-24-15-10-13-12-20(7-3-4-8-20)23-18(14(13)11-16(15)25-2)21-22-19(23)17-6-5-9-26-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CC4(n2c1-c5sccc5)CCCC4
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
- 2
- 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
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.57
- 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 · 14735018