Molecule card · MolClass #30959
24814683
24814683: 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
- 24814683Antifungal Pump Inhibitors · compound_name24814683Mitochondrial Fusion · compound_name
- MolClass ID
- 30959
- InChIKey
- ZJFKSSNHLIRRHQ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C=Cc1c(cccc1[N+](=O)[O-])C2(=O)
- Standard InChI
- InChI=1S/C10H8N2O3/c1-11-6-5-7-8(10(11)13)3-2-4-9(7)12(14)15/h2-6H,1H3
- Stored Murcko scaffold
- n1ccc2ccccc2c1
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.
- LOPAC 00439#112
- LOPAC 00436#530
- LOPAC 00606#593
- LOPAC 00438#752
- Dimethisoquin hydrochloride#1879
- 119-65-3#4434
- 2596#11228
- 1257868#18400
- C067-0095#24955
- 26665254#26212
- 26665134#27102
- 4243836#27848
- 17387417#28445
- 85198288#29285
- 85198139#30046
- 842587#30386
- 26659215#30911
- 4258343#31608
- 24824761#31750
- 17517209#33571
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.589
- 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 · 24814683
Mitochondrial Fusion
Dataset #19 · 24814683