Molecule card · MolClass #32561
24824267
24824267: 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
- 24824267Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32561
- InChIKey
- GSCKFLDBJNPUOJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CNC(=O)Cc1cc(O)nc(O)n1
- Standard InChI
- InChI=1S/C9H13N3O4/c1-5(13)4-10-7(14)2-6-3-8(15)12-9(16)11-6/h3,5,13H,2,4H2,1H3,(H,10,14)(H2,11,12,15,16)
- Stored Murcko scaffold
- n1cnccc1
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.
- LOPAC 01345#370
- LOPAC 01098#750
- 636-26-0#2519
- 133762-82-0#2661
- 7627-38-5#3617
- 962-58-3#3718
- 56-04-2#3989
- 333-41-5#4609
- 66-75-1#4993
- 65-86-1#5787
- 1193-24-4#5851
- 133762-86-4#6048
- 3764-01-0#6272
- 133762-84-2#6532
- 41840-28-2#6807
- 56-05-3#7081
- 1023644#11615
- 1026338#11622
- 1037664#11987
- 1917431#12998
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.57
- 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 · 24824267