Molecule card · MolClass #26969
49679947
49679947: 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
- 49679947Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26969
- InChIKey
- APDGEIPZDPBAGB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2c(N)sc(C(=O)OC)c2(CN1N=CC(=C(C1(=O))Cl)Cl)
- Standard InChI
- InChI=1S/C13H11Cl2N3O5S/c1-22-12(20)7-5(9(13(21)23-2)24-10(7)16)4-18-11(19)8(15)6(14)3-17-18/h3H,4,16H2,1-2H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1Cc2cscc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.473
- 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 · 49679947