Molecule card · MolClass #41912
17401501
17401501: 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
- 17401501Mitochondrial Fusion · compound_name
- MolClass ID
- 41912
- InChIKey
- LFBMKXWDSPGPGD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCSc1ccnc(n1)SCNC(=O)c2ccc(F)cc2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C20H16F2N4O2S2/c21-15-5-1-13(2-6-15)18(27)24-11-29-17-9-10-23-20(26-17)30-12-25-19(28)14-3-7-16(22)8-4-14/h1-10H,11-12H2,(H,24,27)(H,25,28)
- Stored Murcko scaffold
- n1ccc(nc1SCN[CH]c2ccccc2)SCN[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.301
- 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 · 17401501