Molecule card · MolClass #38

LOPAC 00667

LOPAC 00667: 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: AL-8810Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 38
InChIKey: WTYSXBKKVNOOIX-DTSWOWDFSA-N
Canonical SMILES: O=C(O)CCCC=CCC3C(O)CC(F)C3(C=CC(O)C1Cc2ccccc2(C1))
Standard InChI: InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+
Stored Murcko scaffold: c1ccc2c(c1)CC(CC=CC3CCCC3)C2

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.

OC1CC(F)C(C=CC(O)C2Cc3ccccc3C2)C1CC=CCCCC(O)=O#153880

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.835; 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 · 39