Molecule card · MolClass #48764
4244474
4244474: 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
- 4244474Mitochondrial Fusion · compound_name
- MolClass ID
- 48764
- InChIKey
- NGYNVYHQZLAOJE-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(F)(C(F)(F)F)SC1=C(C)N(C)N(C1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C15H14F4N2O3S/c1-9-11(25-14(16,13(23)24-3)15(17,18)19)12(22)21(20(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CN2
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.
- aminopyrine#1227
- antipyrine#1229
- Ampyrone#1315
- Antipyrine, 4-hydroxy#1454
- Dipyrone#1798
- Isopyrin hydrochloride#1809
- 885-11-0#3315
- 5907-38-0#3588
- 479-92-5#5235
- HMDB06240#24185
- 8004-9336#24551
- 24836703#36518
- 24826937#37447
- 24826793#37555
- 24827048#37590
- 856543#38240
- 14723299#39239
- 3713732#39960
- 24829948#40639
- 14727000#44058
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.799
- 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 · 4244474