Structure of molecule 861

Molecule card · MolClass #861

LOPAC 01117

LOPAC 01117: 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
SB 216763Compound induced Neuronal Stem Cell Differentiation · compound_name
176158P.falciparum Sensitivity · compound_name
MolClass ID
861
InChIKey
JCSGFHVFHSKIJH-UHFFFAOYSA-N
Canonical SMILES
Cn2cc(c1ccccc12)C=4C(=O)NC(=O)C=4(c3ccc(cc3Cl)Cl)
Standard InChI
InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)
Stored Murcko scaffold
c1ccc(cc1)-c2c[nH]cc2-c3c[nH]c4ccccc43

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
51.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.217 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.659
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 · 892

  • P.falciparum Sensitivity

    Dataset #8 · 176158