Molecule card · MolClass #27625
848666
848666: 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
- 848666Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27625
- InChIKey
- OFGZQSNMGHRZQT-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NN(CC2COC1(CCCCC1)O2)C(=O)c4ccccc34
- Standard InChI
- InChI=1S/C17H20N2O4/c20-15-13-6-2-3-7-14(13)16(21)19(18-15)10-12-11-22-17(23-12)8-4-1-5-9-17/h2-3,6-7,12H,1,4-5,8-11H2,(H,18,20)
- Stored Murcko scaffold
- O1CC(OC12CCCCC2)Cn3cc4ccccc4c[nH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 848666