Structure of molecule 923

Molecule card · MolClass #923

LOPAC 00229

LOPAC 00229: 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
Phenamil methanesulfonateCompound induced Neuronal Stem Cell Differentiation · compound_name
9604979P.falciparum Sensitivity · compound_name
MolClass ID
923
InChIKey
NIOHELZQFBGCEO-UHFFFAOYSA-N
Canonical SMILES
N=C(Nc1ccccc1)NC(=O)c2nc(c(N)nc2(N))Cl
Standard InChI
InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
Stored Murcko scaffold
n1ccnc(c1)[CH]N[CH]Nc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
142.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.723 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.147
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 956

  • P.falciparum Sensitivity

    Dataset #8 · 9604979