Molecule card · MolClass #17043
1941893
1941893: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17414417Antifungal Pump Inhibitors · compound_name17414417Mitochondrial Fusion · compound_name
- MolClass ID
- 17043
- InChIKey
- AXIWWLGRJLSXHG-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(Nc1ccccc1)c3c(cc(C)c(C)c3(N2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H17N3O2/c1-11-9-16(21(22)23)17-15(20-14-7-5-4-6-8-14)10-12(2)19-18(17)13(11)3/h4-10H,1-3H3,(H,19,20)
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)c3ccccc13
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.
- Glafenine hydrochloride#1600
- Amodiaquin dihydrochloride dihydrate#1627
- 1012021#16577
- 4358-1526#24713
- 4358-4408#24714
- 24803827#32226
- 17509937#50536
- 17509580#50537
- KM 11080#53774
- KM 11072#80554
- AZM627#92617
- Cl.OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12#155331
- O.O.Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O#155344
- CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl#155746
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.406
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1941893
Antifungal Pump Inhibitors
Dataset #18 · 17414417
Mitochondrial Fusion
Dataset #19 · 17414417