Molecule card · MolClass #32813
865856
865856: 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
- 865856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32813
- InChIKey
- DPOKYUTWNYFUJT-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc3oc(c(N)c3(c2CC(C)(C)OCc12))C(=O)OCC
- Standard InChI
- InChI=1S/C18H24N2O4/c1-5-7-12-11-9-23-18(3,4)8-10(11)13-14(19)15(17(21)22-6-2)24-16(13)20-12/h5-9,19H2,1-4H3
- Stored Murcko scaffold
- n1cc2c(c3ccoc13)CCOC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.418
- 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 · 865856