Molecule card · MolClass #33608
17413514
17413514: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17413514Antifungal Pump Inhibitors · compound_name17413514Mitochondrial Fusion · compound_name
- MolClass ID
- 33608
- InChIKey
- MRUZFCJWOGXTMD-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N(C)C1=C(O)C(=O)c2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C13H11NO4/c1-7(15)14(2)10-11(16)8-5-3-4-6-9(8)12(17)13(10)18/h3-6,18H,1-2H3
- Stored Murcko scaffold
- c1ccc2ccccc2c1
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.
- LOPAC 00645#5
- LOPAC 00839#351
- LOPAC 00971#569
- LOPAC 01027#724
- LOPAC 01094#787
- LOPAC 00141#823
- naproxen#1245
- Menadione#1474
- (R) -Naproxen sodium salt#1827
- Vitamin K2#1909
- (R)-Propranolol hydrochloride#1912
- Nabumetone#1996
- Pronethalol hydrochloride#2043
- LAWSONE#2202
- NAPROXOL#2226
- NAPROXEN(+)#2227
- 5908-27-0#2561
- 131-91-9#2670
- 2508-23-8#2696
- 93-08-3#2717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.509
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17413514
Mitochondrial Fusion
Dataset #19 · 17413514