Molecule card · MolClass #835

LOPAC 01134

LOPAC 01134: 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: ThiolactomycinCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 835
InChIKey: SYQNUQSGEWNWKV-VOTSOKGWSA-N
Canonical SMILES: C=CC(C)=CC1(C)(C(O)=C(C)C(=O)S1)
Standard InChI: InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+
Stored Murcko scaffold: S1[CH]C=CC1

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.

CC(C=C)=CC1(C)SC(=O)C(C)=C1O#154034

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 210.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.458; 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 · 866