Molecule card · MolClass #29072
47195500
47195500: 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
- 47195500Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29072
- InChIKey
- MNVYUEDZETZIJA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(CC(=O)O)c2OC(=CC(=O)c2(c1))c3ccoc3
- Standard InChI
- InChI=1S/C16H12O5/c1-9-4-11(6-15(18)19)16-12(5-9)13(17)7-14(21-16)10-2-3-20-8-10/h2-5,7-8H,6H2,1H3,(H,18,19)
- Stored Murcko scaffold
- o1ccc(c1)C=2Oc3ccccc3[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.101
- 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 · 47195500