Molecule card · MolClass #9678
64392
64392: 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
- 64392P.falciparum Sensitivity · compound_name
- MolClass ID
- 9678
- InChIKey
- GKCGWXNLOYTUNC-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)N=C(NC34(CC2CC(CC(C2)C3)C4))N5CCOCC5
- Standard InChI
- InChI=1S/C21H35N3O/c1-2-4-19(5-3-1)22-20(24-6-8-25-9-7-24)23-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-19H,1-15H2,(H,22,23)
- Stored Murcko scaffold
- N(=C(NC12CC3CC(CC(C3)C1)C2)N4CCOCC4)C5CCCCC5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.137
- 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 · 64392