Molecule card · MolClass #35183
17406742
17406742: 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
- 17406742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35183
- InChIKey
- XPAZFJFLFHMOJV-STBIYBPSSA-N
- Canonical SMILES
- COc1cc(cc(c1)C(=O)NN=Cc4ccc(OC)c(COc2ccc3ccccc3(c2))c4)OC
- Standard InChI
- InChI=1S/C28H26N2O5/c1-32-25-14-22(15-26(16-25)33-2)28(31)30-29-17-19-8-11-27(34-3)23(12-19)18-35-24-10-9-20-6-4-5-7-21(20)13-24/h4-17H,18H2,1-3H3,(H,30,31)/b29-17+
- Stored Murcko scaffold
- N(=Cc1cccc(c1)COc2ccc3ccccc3c2)N[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.63
- 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 · 17406742