Molecule card · MolClass #655

LOPAC 00512

LOPAC 00512: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: LY-53,857 maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 655
InChIKey: JQYLIGHHVGCTPR-UHFFFAOYSA-N
Canonical SMILES: [H]C3(CN(C)C4([H])(Cc1cn(C(C)C)c2cccc(c12)C4([H])(C3)))C(=O)OC(C)C(C)O
Standard InChI: InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4CCCNC4C3

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.

LOPAC 00292#754
LOPAC 00301#910
LOPAC 01320#1150
Pergolide mesylate#1611
S(-)-terguride hydrogen maleate#1938
569-26-6#2493
98931-07-8#3197
52517-34-7#5974
98931-06-7#6800
52517-34-7#7659
98931-06-7#8355
98931-07-8#8465
569-26-6#9030
11957722#9438
11957631#9444
47812#9680
6437377#9685
11533039#25991
11533045#35969
Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1#153732

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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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.315; 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 · 682