Molecule card · MolClass #27594
865516
865516: 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
- 865516Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27594
- InChIKey
- UWMSVQREESZMGO-UHFFFAOYSA-N
- Canonical SMILES
- OC=1CC(CC2=NCN(CC=12)C3CCCCC3)c4ccccc4
- Standard InChI
- InChI=1S/C20H26N2O/c23-20-12-16(15-7-3-1-4-8-15)11-19-18(20)13-22(14-21-19)17-9-5-2-6-10-17/h1,3-4,7-8,16-17,23H,2,5-6,9-14H2
- Stored Murcko scaffold
- N1=C2C(=CCC(c3ccccc3)C2)CN(C1)C4CCCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.23
- 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 · 865516