Molecule card · MolClass #895

LOPAC 00269

LOPAC 00269: 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: PD 168,077 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957665P.falciparum Sensitivity · compound_name
MolClass ID: 895
InChIKey: DNULYRGWTFLJQL-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3(C#N)
Standard InChI: InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCN2CCN(c3ccccc3)CC2

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.

Cc1cccc(c1)C(=O)NCN1CCN(CC1)c1ccccc1C#N.OC(=O)C=CC(O)=O#153724

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.508; 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 · 927
P.falciparum Sensitivity
Dataset #8 · 11957665