Molecule card · MolClass #32226
24803827
24803827: 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
- 24803827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32226
- InChIKey
- DBXSNYNFYFBCRA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1ccccc1(O))c3ccccc3(n2)
- Standard InChI
- InChI=1S/C16H14N2O/c1-11-10-15(12-6-2-3-7-13(12)17-11)18-14-8-4-5-9-16(14)19/h2-10,19H,1H3,(H,17,18)
- 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
- 1941893#17043
- 4358-1526#24713
- 4358-4408#24714
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.675
- 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 · 24803827