Molecule card · MolClass #35056
17507737
17507737: 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
- 17507737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35056
- InChIKey
- MPSVZSZPZTUWDP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc2cc(nc3ccc1ccccc1c23)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C24H21NO3/c1-3-28-23(26)15-18-14-22(17-8-11-19(27-2)12-9-17)25-21-13-10-16-6-4-5-7-20(16)24(18)21/h4-14H,3,15H2,1-2H3
- Stored Murcko scaffold
- n1c(ccc2c1ccc3ccccc32)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.506
- 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 · 17507737