Molecule card · MolClass #25815
49674672
49674672: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49674672Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25815
- InChIKey
- FAQLEIWNSXTYDR-UHFFFAOYSA-N
- Canonical SMILES
- CC2(CCCc1ccccc12)(OCON)
- Standard InChI
- InChI=1S/C12H17NO2/c1-12(14-9-15-13)8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7H,4,6,8-9,13H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCCC2
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 00256#366
- LOPAC 00967#512
- LOPAC 00536#518
- LOPAC 01341#1152
- nadolol#1244
- 21145-77-7#2487
- NOCAS_M277#5170
- 119-64-2#5881
- 42200-33-9#7517
- 11957726#9431
- 11957570#9461
- 11957554#9465
- 10236521#9510
- 24835144#40620
- 24801321#42571
- 24818726#44178
- Br.NC1CCc2cc(O)c(O)cc2C1#153715
- Br.CCCN(CCC)C1CCc2ccc(O)cc2C1#153746
- Br.CCCN(CCC)C1CCc2cccc(O)c2C1#153836
- Cl.CCCN(CCC)C1CCc2c(F)ccc(O)c2C1#153848
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
- 44.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.634
- 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 · 49674672