Molecule card · MolClass #26049
24808186
24808186: 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
- 24808186Antifungal Pump Inhibitors · compound_name24808186Mitochondrial Fusion · compound_name
- MolClass ID
- 26049
- InChIKey
- XUPYYDFHGUADGV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nonc2(OCCn1c(C)ncc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C9H11N5O4/c1-6-9(12-18-11-6)17-4-3-13-7(2)10-5-8(13)14(15)16/h5H,3-4H2,1-2H3
- Stored Murcko scaffold
- n1onc(OCCn2cncc2)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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.781
- 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 · 24808186
Mitochondrial Fusion
Dataset #19 · 24808186