Molecule card · MolClass #34317
49716676
49716676: 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
- 49716676Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34317
- InChIKey
- JZRAEONNSQDHIK-IPPBACCNSA-N
- Canonical SMILES
- CCOc5ccc(C=NNC(=O)c1ccccc1(O))cc5(CN2CC3CC(C2)C4=CC=CC(=O)N4(C3))
- Standard InChI
- InChI=1S/C28H30N4O4/c1-2-36-26-11-10-19(14-29-30-28(35)23-6-3-4-8-25(23)33)12-22(26)18-31-15-20-13-21(17-31)24-7-5-9-27(34)32(24)16-20/h3-12,14,20-21,33H,2,13,15-18H2,1H3,(H,30,35)/b29-14+
- Stored Murcko scaffold
- N(=Cc1cccc(c1)CN2CC3C4=CC=C[CH]N4CC(C2)C3)N[CH]c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.46
- 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 · 49716676