Molecule card · MolClass #1018

LOPAC 01221

LOPAC 01221: 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: SKF 96365Compound induced Neuronal Stem Cell Differentiation · compound_name
11957693P.falciparum Sensitivity · compound_name
MolClass ID: 1018
InChIKey: FCBRFERWWOBAJC-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCCOc1cc(ccc1(OC))CCn2ccnc2)cc3
Standard InChI: InChI=1S/C22H26N2O3/c1-25-20-8-5-18(6-9-20)4-3-15-27-22-16-19(7-10-21(22)26-2)11-13-24-14-12-23-17-24/h5-10,12,14,16-17H,3-4,11,13,15H2,1-2H3
Stored Murcko scaffold: n1ccn(c1)CCc2cccc(OCCCc3ccccc3)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.

Cl.COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1#152022

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.837; 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 · 1057
P.falciparum Sensitivity
Dataset #8 · 11957693