Molecule card · MolClass #28439
17401665
17401665: 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
- 17401665Antifungal Pump Inhibitors · compound_name17401665Mitochondrial Fusion · compound_name
- MolClass ID
- 28439
- InChIKey
- JBGNSGHDTKKNKE-WUXMJOGZSA-N
- Canonical SMILES
- COc1ccc(C=NN=C(N)N[N+](=O)[O-])c(c1)OC
- Standard InChI
- InChI=1S/C10H13N5O4/c1-18-8-4-3-7(9(5-8)19-2)6-12-13-10(11)14-15(16)17/h3-6H,1-2H3,(H3,11,13,14)/b12-6+
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.829
- 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 · 17401665
Mitochondrial Fusion
Dataset #19 · 17401665