Molecule card · MolClass #31265
26666956
26666956: 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
- 26666956Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31265
- InChIKey
- MRISYLBZBSYKTO-UHFFFAOYSA-N
- Canonical SMILES
- N#CCN3CCC4(O)(CCCCC4(C3(c1ccc2OCOc2(c1))))
- Standard InChI
- InChI=1S/C18H22N2O3/c19-8-10-20-9-7-18(21)6-2-1-3-14(18)17(20)13-4-5-15-16(11-13)23-12-22-15/h4-5,11,14,17,21H,1-3,6-7,9-10,12H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C3NCCC4CCCCC34
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
- 65.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.993
- 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 · 26666956