Molecule card · MolClass #2139

CLEMASTINE

CLEMASTINE: 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: CLEMASTINECompound accumulation in C. elegans · compound_name
MolClass ID: 2139
InChIKey: YNNUSGIPVFPVBX-RTWAWAEBSA-N
Canonical SMILES: CN3CCCC3(CCOC(C)(c1ccccc1)c2ccc(cc2)Cl)
Standard InChI: InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21+/m1/s1
Stored Murcko scaffold: O(CCC1NCCC1)C(c2ccccc2)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.

LOPAC 00805#542
Clemastine fumarate#1628
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.OC(=O)C=CC(O)=O#151967

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.195; 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 accumulation in C. elegans
Dataset #4 · 0.512875549996924