Molecule card · MolClass #9424
16759252
16759252: 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
- 16759252P.falciparum Sensitivity · compound_name
- MolClass ID
- 9424
- InChIKey
- VGKDLMBJGBXTGI-TYJDENFWSA-N
- Canonical SMILES
- CNC2CCC(c1ccc(c(c1)Cl)Cl)c3ccccc23
- Standard InChI
- InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12?,17-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CCC2
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.
- Sertraline#1966
- NOCAS_M467#3343
- CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12#155117
- Cl.CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12#156088
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.144
- 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 · 16759252