Molecule card · MolClass #26484
49820784
49820784: 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
- 49820784Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26484
- InChIKey
- XGQRHGISRYKTKD-JLPGSUDCSA-N
- Canonical SMILES
- CC(C)(C)C#CCn3c(C=[N+]([O-])C1CCCCC1)nc2ccccc23
- Standard InChI
- InChI=1S/C21H27N3O/c1-21(2,3)14-9-15-23-19-13-8-7-12-18(19)22-20(23)16-24(25)17-10-5-4-6-11-17/h7-8,12-13,16-17H,4-6,10-11,15H2,1-3H3/b24-16-
- Stored Murcko scaffold
- n1c(C=[NH+]C2CCCCC2)[nH]c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.911
- 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 · 49820784