Molecule card · MolClass #47132
24824954
24824954: 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
- 24824954Mitochondrial Fusion · compound_name
- MolClass ID
- 47132
- InChIKey
- XKLDZQFLDYFBJU-ZHACJKMWSA-N
- Canonical SMILES
- C=CCOC(=O)C(=O)C=CC2=C(C)N(C)N(c1ccccc1)C2(=O)
- Standard InChI
- InChI=1S/C18H18N2O4/c1-4-12-24-18(23)16(21)11-10-15-13(2)19(3)20(17(15)22)14-8-6-5-7-9-14/h4-11H,1,12H2,2-3H3/b11-10+
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.676
- 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 · 24824954