Molecule card · MolClass #35379
7968355
7968355: 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
- 7968355Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35379
- InChIKey
- OEQBJXDMGVSDPW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(=O)N2CCC(CC2)n4c(O)nc3ccccc34
- Standard InChI
- InChI=1S/C21H24N4O3/c1-2-28-17-9-7-15(8-10-17)22-20(26)24-13-11-16(12-14-24)25-19-6-4-3-5-18(19)23-21(25)27/h3-10,16H,2,11-14H2,1H3,(H,22,26)(H,23,27)
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3CCN([CH]Nc4ccccc4)CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.436
- 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 · 7968355