Molecule card · MolClass #550

LOPAC 00196

LOPAC 00196: 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: Hexahydro-sila-difenidol hydrochloride, p-fluoro analogCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 550
InChIKey: ZNSZQJHTFRQUPD-UHFFFAOYSA-N
Canonical SMILES: O[Si](CCCN1CCCCC1)(C2CCCCC2)c3ccc(F)cc3
Standard InChI: InChI=1S/C20H32FNOSi/c21-18-10-12-20(13-11-18)24(23,19-8-3-1-4-9-19)17-7-16-22-14-5-2-6-15-22/h10-13,19,23H,1-9,14-17H2
Stored Murcko scaffold: c1ccc(cc1)[Si](CCCN2CCCCC2)C3CCCCC3

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.O[Si](CCCN1CCCCC1)(C1CCCCC1)c1ccc(F)cc1#153678

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.341; 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 · 569