Molecule card · MolClass #34593
24829908
24829908: 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
- 24829908Antifungal Pump Inhibitors · compound_name24829908Mitochondrial Fusion · compound_name
- MolClass ID
- 34593
- InChIKey
- CUPIFGLBRUQBSG-CSKARUKUSA-N
- Canonical SMILES
- CCOCCCNC(=O)C(C#N)=Cc1ccc(o1)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H15N3O5/c1-2-20-7-3-6-15-13(17)10(9-14)8-11-4-5-12(21-11)16(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b10-8+
- Stored Murcko scaffold
- o1cccc1
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 00148#994
- Ranitidine hydrochloride#1603
- Nitrofural#1699
- NITROFURAZONE#2241
- NOCAS_M453#2406
- 98-00-0#2417
- 3695-86-1#2602
- 56656-97-4#2647
- 625-86-5#2962
- 112654-68-9#4262
- 620-02-0#4506
- 88-14-2#4516
- 623-30-3#4693
- 13088-34-1#4975
- 108-31-6#5225
- 1192-62-7#5301
- 67-47-0#5386
- 623-17-6#5532
- 623-15-4#5697
- 31555-54-1#6284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.695
- 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 · 24829908
Mitochondrial Fusion
Dataset #19 · 24829908