Molecule card · MolClass #34249
49735966
49735966: 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
- 49735966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34249
- InChIKey
- FZAJMGBPQZAIGL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nc4C(=O)N(CC(=O)NCCc2ccccc2(C))N=C(C)c4(c3(C))
- Standard InChI
- InChI=1S/C25H27N5O2/c1-16-9-11-21(12-10-16)30-19(4)23-18(3)27-29(25(32)24(23)28-30)15-22(31)26-14-13-20-8-6-5-7-17(20)2/h5-12H,13-15H2,1-4H3,(H,26,31)
- Stored Murcko scaffold
- N1=Cc2cn(nc2[CH]N1C[CH]NCCc3ccccc3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.444
- 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 · 49735966