Molecule card · MolClass #9419

11973707

11973707: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 11973707P.falciparum Sensitivity · compound_name
MolClass ID: 9419
InChIKey: RKXSQHTWNMDLJM-NSHDSACASA-N
Canonical SMILES: CCc2cc(c(OC)c(C(=O)NCC1CCN(CC)C1)c2(O))Cl
Standard InChI: InChI=1S/C17H25ClN2O3/c1-4-12-8-13(18)16(23-3)14(15(12)21)17(22)19-9-11-6-7-20(5-2)10-11/h8,11,21H,4-7,9-10H2,1-3H3,(H,19,22)/t11-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NCC2CNCC2

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 00904#432
Cl.CCN1CCC(CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1#153946
CCN1CCC(CNC(=O)c2cc(S(N)(=O)=O)ccc2OC)C1#155849

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.846 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.762; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

P.falciparum Sensitivity
Dataset #8 · 11973707