Molecule card · MolClass #673

LOPAC 00514

LOPAC 00514: 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: LY-278,584 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957598P.falciparum Sensitivity · compound_name
MolClass ID: 673
InChIKey: DDHAJFBBJWHSBR-UHFFFAOYSA-N
Canonical SMILES: Cn4nc(C(=O)NC1CC2CCC(C1)N2(C))c3ccccc34
Standard InChI: InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)
Stored Murcko scaffold: n1[nH]c2ccccc2c1[CH]NC3CC4NC(CC4)C3

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.

CN1C2CCC1CC(C2)NC(=O)c1nn(C)c2ccccc21.OC(=O)C=CC(O)=O#153826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.252; 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 · 701
P.falciparum Sensitivity
Dataset #8 · 11957598