Molecule card · MolClass #32314
24816310
24816310: 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
- 24816310Antifungal Pump Inhibitors · compound_name24816310Mitochondrial Fusion · compound_name
- MolClass ID
- 32314
- InChIKey
- JWURKWTWKWKULR-UHFFFAOYSA-N
- Canonical SMILES
- N=C1c3ccccc3(CN1c2cccc(c2)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H11N3O2/c15-14-13-7-2-1-4-10(13)9-16(14)11-5-3-6-12(8-11)17(18)19/h1-8,15H,9H2
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]c3ccccc3C2
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.
- Indoprofen#1808
- 17410982#42586
- 24829797#43510
- 7965976#45589
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.924
- 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 · 24816310
Mitochondrial Fusion
Dataset #19 · 24816310