Molecule card · MolClass #30524
49676870
49676870: 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
- 49676870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30524
- InChIKey
- CSTLCBRZGZFLDQ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc1cc(oc12)C4=CC(=O)Oc3cc(C)c(O)cc34
- Standard InChI
- InChI=1S/C19H14O5/c1-10-6-16-12(8-14(10)20)13(9-18(21)23-16)17-7-11-4-3-5-15(22-2)19(11)24-17/h3-9,20H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(c2oc3ccccc3c2)c4ccccc14
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.423
- 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 · 49676870