Molecule card · MolClass #9645
132787
132787: 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
- 132787P.falciparum Sensitivity · compound_name
- MolClass ID
- 9645
- InChIKey
- QJPPEMXOOWNICQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2CC(Cc2(c1))N3CCN(CC3)c5cccc4OCCOc45
- Standard InChI
- InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
- Stored Murcko scaffold
- O1c2cccc(c2OCC1)N3CCN(CC3)C4Cc5ccccc5C4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.097
- 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 · 132787