Molecule card · MolClass #29789
47195287
47195287: 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
- 47195287Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29789
- InChIKey
- DZGVCOCRUMZONX-UHFFFAOYSA-N
- Canonical SMILES
- CNC1=C(C(=O)N(C)C(=O)N1(C))n2cc(C(=O)OC)c(C(=O)OC)c2(C(=O)OC)
- Standard InChI
- InChI=1S/C17H20N4O8/c1-18-12-11(13(22)20(3)17(26)19(12)2)21-7-8(14(23)27-4)9(15(24)28-5)10(21)16(25)29-6/h7,18H,1-6H3
- Stored Murcko scaffold
- n1cncc(c1)-n2cccc2
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.196
- 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 · 47195287