Structure of molecule 9543

Molecule card · MolClass #9543

6603980

6603980: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
6603980P.falciparum Sensitivity · compound_name
MolClass ID
9543
InChIKey
BHZFZYLBVSWUMT-ZCFIWIBFSA-N
Canonical SMILES
CC1C(=O)N=C2Nc3cccc(c3(CN12))Cl
Standard InChI
InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16)/t6-/m1/s1
Stored Murcko scaffold
N=1[CH]CN2C1Nc3ccccc3C2

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.

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
44.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
235.67 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.118
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 · 6603980