Molecule card · MolClass #376

LOPAC 00096

LOPAC 00096: 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: WB-4101 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957505P.falciparum Sensitivity · compound_name
MolClass ID: 376
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(OC)c3(OCCNCC1COc2ccccc2(O1))
Standard InChI: InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
Stored Murcko scaffold: O(c1ccccc1)CCNCC2Oc3ccccc3OC2

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.

Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1#153617

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.582; 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 · 389
P.falciparum Sensitivity
Dataset #8 · 11957505