Molecule card · MolClass #27351
850134
850134: 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
- 850134Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27351
- InChIKey
- YXCSRXMSLZTIHK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc3c(C)cccn3(c2(NCC1CCCO1))
- Standard InChI
- InChI=1S/C16H23N3O/c1-11(2)14-16(17-10-13-7-5-9-20-13)19-8-4-6-12(3)15(19)18-14/h4,6,8,11,13,17H,5,7,9-10H2,1-3H3
- Stored Murcko scaffold
- n1cc(NCC2OCCC2)n3ccccc13
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 850134