Structure of molecule 257

Molecule card · MolClass #257

LOPAC 00773

LOPAC 00773: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Cyclobenzaprine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Cyclobenzaprine hydrochlorideFlucanozole Synergizer · compound_name
CYCLOBENZAPRINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
22576P.falciparum Sensitivity · compound_name
MolClass ID
257
InChIKey
JURKNVYFZMSNLP-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCC=C2c3ccccc3(C=Cc1ccccc12)
Standard InChI
InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
Stored Murcko scaffold
c1ccc2[CH]c3ccccc3C=Cc2c1

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.

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
3.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
275.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.214
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 · 269

  • Flucanozole Synergizer

    Dataset #3 · Cyclobenzaprine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -4.34123113204601

  • P.falciparum Sensitivity

    Dataset #8 · 22576

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM166