Molecule card · MolClass #1190

LOPAC 01295

LOPAC 01295: 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: ( R)-(+)-WIN 55,212-2 mesylateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 1190
InChIKey: HQVHOQAKMCMIIM-UHFFFAOYSA-N
Canonical SMILES: Cc4c(C(=O)c2cccc1ccccc12)c6cccc5OCC(CN3CCOCC3)n4c56
Standard InChI: InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3
Stored Murcko scaffold: O1c2cccc3c([CH]c4cccc5ccccc54)cn(c23)C(C1)CN6CCOCC6

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.

6604176#9540
Cc1n2C(COc3cccc(c23)c1C(=O)c1cccc2ccccc21)CN1CCOCC1.CS(O)(=O)=O#152006

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.385; 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 · 1235