Molecule card · MolClass #28761
26667394
26667394: 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
- 26667394Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28761
- InChIKey
- IUQYLYYXKZJRJM-MQPNBRSBSA-N
- Canonical SMILES
- CC4(C)(C1CCC(C1)C4(CC3OCC(CN2CCCCC2)O3))
- Standard InChI
- InChI=1S/C19H33NO2/c1-19(2)15-7-6-14(10-15)17(19)11-18-21-13-16(22-18)12-20-8-4-3-5-9-20/h14-18H,3-13H2,1-2H3/t14-,15+,16?,17?,18?/m0/s1
- Stored Murcko scaffold
- O1CC(OC1CC2CC3CCC2C3)CN4CCCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.994
- 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 · 26667394