Molecule card · MolClass #35080
17506338
17506338: 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
- 17506338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35080
- InChIKey
- DAJYTXHAZXRBGN-RMKNXTFCSA-N
- Canonical SMILES
- COc2ccc(C=CC(=O)NC1=CC(=O)N(C)C(=O)N1(C))cc2
- Standard InChI
- InChI=1S/C16H17N3O4/c1-18-13(10-15(21)19(2)16(18)22)17-14(20)9-6-11-4-7-12(23-3)8-5-11/h4-10H,1-3H3,(H,17,20)/b9-6+
- Stored Murcko scaffold
- n1cnc(cc1)N[CH]C=Cc2ccccc2
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.
- 24815006#45600
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.059
- 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 · 17506338