Molecule card · MolClass #32937
26669521
26669521: 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
- 26669521Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32937
- InChIKey
- RLGNUIFXUXOZOH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C4=NN(c1ccc(cc1)Cl)C(c2ccc3OCOc3(c2))N(C(C)=O)N4(C)
- Standard InChI
- InChI=1S/C20H19ClN4O4/c1-12(26)19-22-24(16-7-5-15(21)6-8-16)20(25(13(2)27)23(19)3)14-4-9-17-18(10-14)29-11-28-17/h4-10,20H,11H2,1-3H3
- Stored Murcko scaffold
- N1=CN[N]C(c2ccc3OCOc3c2)N1c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.246
- 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 · 26669521