Molecule card · MolClass #9458
11957577
11957577: 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
- 11957577P.falciparum Sensitivity · compound_name
- MolClass ID
- 9458
- InChIKey
- QGRQJMXAQYGAKK-QMMMGPOBSA-N
- Canonical SMILES
- CC(N)CN2CCc1ccc(cc12)Br
- Standard InChI
- InChI=1S/C11H15BrN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)NCC2
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.
- LOPAC 01010#597
- 32692-19-6#7538
- 19727-83-4#8149
- HMDB04067#24125
- 24782398#30426
- 862351#30728
- 22414541#34797
- 4263265#41907
- 24826495#42206
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.154 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.679
- 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 · 11957577