Molecule card · MolClass #27990
85146400
85146400: 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
- 85146400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27990
- InChIKey
- SKNFOKSGPXAFNM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3cc(CCOC1CCCCO1)ncc3(c2)
- Standard InChI
- InChI=1S/C17H21NO3/c1-19-16-6-5-13-10-15(18-12-14(13)11-16)7-9-21-17-4-2-3-8-20-17/h5-6,10-12,17H,2-4,7-9H2,1H3
- Stored Murcko scaffold
- n1cc2ccccc2cc1CCOC3OCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 85146400