Molecule card · MolClass #29225
49647444
49647444: 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
- 49647444Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29225
- InChIKey
- TYWZEHIYTOUKQL-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(cc4(Nc1nc(C)nc2c3ccccc3(oc12)))Cl
- Standard InChI
- InChI=1S/C18H14ClN3O2/c1-10-20-16-12-5-3-4-6-14(12)24-17(16)18(21-10)22-13-9-11(19)7-8-15(13)23-2/h3-9H,1-2H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1Nc4ccccc4
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.
- 1256727#15281
- 14742118#32135
- Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1#151258
- CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1#151508
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 60.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.776 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.009
- 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 · 49647444