Molecule card · MolClass #33959
862785
862785: 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
- 862785Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33959
- InChIKey
- MBWCDLNTLZXHGA-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C4=C(C1)OC=2N=CN(CCCO)C(=N)C=2C4(c3ccccc3))
- Standard InChI
- InChI=1S/C22H25N3O3/c1-22(2)11-15(27)18-16(12-22)28-21-19(17(18)14-7-4-3-5-8-14)20(23)25(13-24-21)9-6-10-26/h3-5,7-8,13,17,23,26H,6,9-12H2,1-2H3
- Stored Murcko scaffold
- N1=CN[CH]C2=C1OC3=C([CH]CCC3)C2c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.983
- 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 · 862785