Molecule card · MolClass #30687
22402672
22402672: 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
- 22402672Antifungal Pump Inhibitors · compound_name22402672Mitochondrial Fusion · compound_name
- MolClass ID
- 30687
- InChIKey
- AZIDCDUNRORGQS-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn1cnc(c1(N))C(=O)OCC
- Standard InChI
- InChI=1S/C10H17N3O2/c1-3-5-6-13-7-12-8(9(13)11)10(14)15-4-2/h7H,3-6,11H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1
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 00758#169
- LOPAC 00104#247
- LOPAC 00117#510
- LOPAC 00118#537
- LOPAC 00943#545
- LOPAC 00969#551
- LOPAC 00119#559
- LOPAC 00125#584
- LOPAC 00150#689
- LOPAC 01069#761
- LOPAC 01284#1170
- cimetidine#1270
- Cimetidine#1307
- Tinidazole#1361
- Metronidazole#1477
- Ornidazole#1581
- Carcinine#1640
- Dacarbazine#1759
- Methimazole#1813
- Etanidazole#1841
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 22402672
Mitochondrial Fusion
Dataset #19 · 22402672