Molecule card · MolClass #28943
857469
857469: 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
- 857469Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28943
- InChIKey
- JSRBSYGVUOXATR-HSZRJFAPSA-N
- Canonical SMILES
- COCCOC(=O)C4=C(N)OC=1c5ccccc5(OC(=O)C=1C34(C(=O)Nc2ccccc23))
- Standard InChI
- InChI=1S/C23H18N2O7/c1-29-10-11-30-20(26)17-19(24)32-18-12-6-2-5-9-15(12)31-21(27)16(18)23(17)13-7-3-4-8-14(13)25-22(23)28/h2-9H,10-11,24H2,1H3,(H,25,28)/t23-/m1/s1
- Stored Murcko scaffold
- O1C=CC2([CH]Nc3ccccc32)C=4[CH]Oc5ccccc5C14
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.553
- 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 · 857469