Molecule card · MolClass #29509
24811349
24811349: 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
- 24811349Antifungal Pump Inhibitors · compound_name24811349Mitochondrial Fusion · compound_name
- MolClass ID
- 29509
- InChIKey
- LZXHAAAQEFCVIP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc2c(ccc1c2(cccc1[N+](=O)[O-]))c(C)c3(C)
- Standard InChI
- InChI=1S/C16H14N2O2/c1-9-10(2)12-7-8-13-14(16(12)17-11(9)3)5-4-6-15(13)18(19)20/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cccc2ccc3ccccc3c12
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.
- 163275-58-9#2614
- 163275-62-5#3203
- 163275-57-8#5768
- 163275-61-4#6031
- 67410-22-4#6283
- 163275-60-3#6379
- 163275-64-7#6808
- 230-27-3#7192
- 163275-59-0#7286
- 3643-2657#24685
- 49644446#33140
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.261
- 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 · 24811349
Mitochondrial Fusion
Dataset #19 · 24811349