Molecule card · MolClass #1094

LOPAC 01244

LOPAC 01244: 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: TTNPBCompound induced Neuronal Stem Cell Differentiation · compound_name
5289501P.falciparum Sensitivity · compound_name
MolClass ID: 1094
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Canonical SMILES: CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)(C)
Standard InChI: InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccc3c(c2)CCCC3

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(=Cc1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C#154086

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.957; 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 · 1134
P.falciparum Sensitivity
Dataset #8 · 5289501