Molecule card · MolClass #34456
49824556
49824556: 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
- 49824556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34456
- InChIKey
- RNBFIQHXMQOFBV-UHFFFAOYSA-N
- Canonical SMILES
- CCC=3OC(=O)C1(CCCC1)C=3(c2cc(OC)c(OC)c(c2)OC)
- Standard InChI
- InChI=1S/C19H24O5/c1-5-13-16(19(18(20)24-13)8-6-7-9-19)12-10-14(21-2)17(23-4)15(11-12)22-3/h10-11H,5-9H2,1-4H3
- Stored Murcko scaffold
- O1C=C(c2ccccc2)C3([CH]1)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.541
- 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 · 49824556