Molecule card · MolClass #9505
11211984
11211984: 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
- 11211984P.falciparum Sensitivity · compound_name
- MolClass ID
- 9505
- InChIKey
- Not recorded
- Canonical SMILES
- C1CCC(CC1)NC(N2CCC(CC2)c3cnc[nH]3)=S
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)C2CCN([CH]NC3CCCCC3)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.83
- 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 · 11211984