Molecule card · MolClass #9482

11957495

11957495: 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: 11957495P.falciparum Sensitivity · compound_name
MolClass ID: 9482
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Canonical SMILES: CCn4cnc3c(Nc1cccc(c1)Cl)nc(NC2CCCCC2(N))nc34
Standard InChI: InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15+/m0/s1
Stored Murcko scaffold: n1c[nH]c2nc(nc(Nc3ccccc3)c12)NC4CCCCC4

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 00766#1219
Cl.CCn1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc12#153906

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.935; 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 · 11957495