Molecule card · MolClass #596

LOPAC 00532

LOPAC 00532: 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-310,762 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957576P.falciparum Sensitivity · compound_name
MolClass ID: 596
InChIKey: KDXISMANFPJVJY-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(C(=O)N(CCN1CCC(CC1)C(=O)c2ccc(F)cc2)c3ccccc34)
Standard InChI: InChI=1S/C24H27FN2O2/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17/h3-10,18H,11-16H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]C2CCN(CCN3[CH]Cc4ccccc43)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.

Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c2ccccc21#153833

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.758; 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 · 619
P.falciparum Sensitivity
Dataset #8 · 11957576