Molecule card · MolClass #29610
22412206
22412206: 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
- 22412206Antifungal Pump Inhibitors · compound_name22412206Mitochondrial Fusion · compound_name
- MolClass ID
- 29610
- InChIKey
- NJLPKXXTNXVUSV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nonc3(OCCNc1ccc(c2cccnc12)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H13N5O4/c1-9-14(18-23-17-9)22-8-7-15-11-4-5-12(19(20)21)10-3-2-6-16-13(10)11/h2-6,15H,7-8H2,1H3
- Stored Murcko scaffold
- n1onc(OCCNc2cccc3cccnc32)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 116.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.878
- 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 · 22412206
Mitochondrial Fusion
Dataset #19 · 22412206