Molecule card · MolClass #29559
17412876
17412876: 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
- 17412876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29559
- InChIKey
- BXSVDIXBJXSAPS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3OC(Oc1ccccc1)(c2ccccc2)c4ccccc34
- Standard InChI
- InChI=1S/C20H14O3/c21-19-17-13-7-8-14-18(17)20(23-19,15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14H
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1(Oc3ccccc3)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.
- 17412000#51000
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.176
- 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 · 17412876