Molecule card · MolClass #32763
857701
857701: 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
- 857701Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32763
- InChIKey
- YLQDDZPDBBXCHC-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2nc(NC1CCCCC1)c(C#N)c3CC(C)(C)OCc23
- Standard InChI
- InChI=1S/C20H29N3O/c1-4-8-18-17-13-24-20(2,3)11-15(17)16(12-21)19(23-18)22-14-9-6-5-7-10-14/h14H,4-11,13H2,1-3H3,(H,22,23)
- Stored Murcko scaffold
- n1cc2c(cc1NC3CCCCC3)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
- 4
- 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
- 57.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.263
- 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 · 857701