Molecule card · MolClass #28603
26657964
26657964: 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
- 26657964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28603
- InChIKey
- NUYFKDBCHFKOBT-UHFFFAOYSA-N
- Canonical SMILES
- COc2c(ccc1Oc3c(O)cc(C)cc3(COC(=O)c12))C(CC(C)C)OC(C)=O
- Standard InChI
- InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2Oc3ccccc3C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.695
- 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 · 26657964