Molecule card · MolClass #29654
859361
859361: 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
- 859361Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29654
- InChIKey
- QSIBZGFYPPYQFF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)Oc2nc4ccccc4(cc2C3(C(C#N)C#N)))
- Standard InChI
- InChI=1S/C21H17N3O2/c1-21(2)8-16(25)19-17(9-21)26-20-14(18(19)13(10-22)11-23)7-12-5-3-4-6-15(12)24-20/h3-7,13,18H,8-9H2,1-2H3
- Stored Murcko scaffold
- n1c2OC3=C([CH]CCC3)Cc2cc4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.416
- 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 · 859361