Molecule card · MolClass #33965
49720589
49720589: 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
- 49720589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33965
- InChIKey
- YLIYCJIJYIIZDN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CCN(C)C1CCCN(C1)C(=O)Cn2cccn2)cc3(OC)
- Standard InChI
- InChI=1S/C21H30N4O3/c1-23(13-9-17-7-8-19(27-2)20(14-17)28-3)18-6-4-11-24(15-18)21(26)16-25-12-5-10-22-25/h5,7-8,10,12,14,18H,4,6,9,11,13,15-16H2,1-3H3
- Stored Murcko scaffold
- n1cccn1C[CH]N2CCCC(NCCc3ccccc3)C2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.737
- 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 · 49720589