Molecule card · MolClass #25530
22411618
22411618: 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
- 22411618Antifungal Pump Inhibitors · compound_name22411618Mitochondrial Fusion · compound_name
- MolClass ID
- 25530
- InChIKey
- RXGSRAHKIIVUPM-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C([O-])[N+]=3CCCN2CCCN1C2=3
- Standard InChI
- InChI=1S/C10H13N3O2/c14-8-7-9(15)13-6-2-4-11-3-1-5-12(8)10(11)13/h7H,1-6H2
- Stored Murcko scaffold
- C=1[CH]N2C=3N(CCC2)CCC[N+]3C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.324
- 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 · 22411618
Mitochondrial Fusion
Dataset #19 · 22411618