Molecule card · MolClass #9575
5312115
5312115: 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
- 5312115P.falciparum Sensitivity · compound_name
- MolClass ID
- 9575
- InChIKey
- JEDJMKTVUPSHFW-ABAIWWIYSA-L
- Canonical SMILES
- CC(Cc1ccc2OC(Oc2(c1))(C(=O)[O-])C(=O)[O-])NCC(O)c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CCNCCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.813 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.125
- 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.
P.falciparum Sensitivity
Dataset #8 · 5312115