Structure of molecule 364

Molecule card · MolClass #364

LOPAC 00857

LOPAC 00857: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
3`,4`-DichlorobenzamilCompound induced Neuronal Stem Cell Differentiation · compound_name
11957525P.falciparum Sensitivity · compound_name
MolClass ID
364
InChIKey
OSHKWEFWXCCNJR-UHFFFAOYSA-N
Canonical SMILES
N=C(NCc1ccc(c(c1)Cl)Cl)NC(=O)c2nc(c(N)nc2(N))Cl
Standard InChI
InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)
Stored Murcko scaffold
n1ccnc(c1)[CH]N[CH]NCc2ccccc2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
142.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.64 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.106
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 377

  • P.falciparum Sensitivity

    Dataset #8 · 11957525