Molecule card · MolClass #39302
14727814
14727814: 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
- 14727814Mitochondrial Fusion · compound_name
- MolClass ID
- 39302
- InChIKey
- BCLDHXIXRZUJRX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)SC3=NC(=O)C=C(C(=O)OC)N23
- Standard InChI
- InChI=1S/C13H10N2O4S/c1-18-7-3-4-8-10(5-7)20-13-14-11(16)6-9(15(8)13)12(17)19-2/h3-6H,1-2H3
- Stored Murcko scaffold
- N=1[CH]C=CN2C1Sc3ccccc32
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.
- 17406823#27068
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 93.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.252
- 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 · 14727814