Molecule card · MolClass #28364
865687
865687: 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
- 865687Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28364
- InChIKey
- GDHHRLOIWDLGAW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C(=O)c3nc2CCCCCc2n3(O)
- Standard InChI
- InChI=1S/C17H20N2O4/c1-22-11-8-9-15(23-2)12(10-11)16(20)17-18-13-6-4-3-5-7-14(13)19(17)21/h8-10,21H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1c([CH]c2ccccc2)[nH]c3c1CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.289
- 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 · 865687