Structure of molecule 261

Molecule card · MolClass #261

LOPAC 00494

LOPAC 00494: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Cyproheptadine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Cyproheptadine hydrochlorideFlucanozole Synergizer · compound_name
Cyproheptadine hydrochlorideCompound accumulation in C. elegans · compound_name
13770P.falciparum Sensitivity · compound_name
103173872Liver Toxcicity · compound_name
MolClass ID
261
InChIKey
JJCFRYNCJDLXIK-UHFFFAOYSA-N
Canonical SMILES
CN1CCC(CC1)=C3c4ccccc4(C=Cc2ccccc23)
Standard InChI
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)C=Cc3ccccc3C2=C4CCNCC4

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
3.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.685
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 273

  • Flucanozole Synergizer

    Dataset #3 · Cyproheptadine hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -1.70505263660723

  • Toxicity Benchmark

    Dataset #5 · 129-03-3

  • Ames Categorization

    Dataset #6 · 129-03-3

  • P.falciparum Sensitivity

    Dataset #8 · 13770

  • Liver Toxcicity

    Dataset #17 · 103173872