Molecule card · MolClass #254

LOPAC 00809

LOPAC 00809: 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: CPCCOEtCompound induced Neuronal Stem Cell Differentiation · compound_name
6324610P.falciparum Sensitivity · compound_name
MolClass ID: 254
InChIKey: FXCTZFMSAHZQTR-SDNWHVSQSA-N
Canonical SMILES: CCOC(=O)C13(CC3(C(=NO)c2ccccc2(O1)))
Standard InChI: InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+
Stored Murcko scaffold: O1c2ccccc2[CH]C3CC13

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.

CCOC(=O)C12CC1C(=NO)c1ccccc1O2#153924

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: 68.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.611; 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 · 266
P.falciparum Sensitivity
Dataset #8 · 6324610