Structure of molecule 250

Molecule card · MolClass #250

LOPAC 00484

LOPAC 00484: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

6 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Amitriptyline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Amitryptiline hydrochlorideFlucanozole Synergizer · compound_name
AmitriptylineBlood Brain Barrier · compound_name
11065P.falciparum Sensitivity · compound_name
103188772Liver Toxcicity · compound_name
MolClass ID
250
InChIKey
KRMDCWKBEZIMAB-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCC=C2c3ccccc3(CCc1ccccc12)
Standard InChI
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
Stored Murcko scaffold
c1ccc2c(c1)[CH]c3ccccc3CC2

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
277.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.926
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 · 262

  • Flucanozole Synergizer

    Dataset #3 · Amitryptiline hydrochloride

  • Toxicity Benchmark

    Dataset #5 · 50-48-6

  • Blood Brain Barrier

    Dataset #7 · Amitriptyline

  • P.falciparum Sensitivity

    Dataset #8 · 11065

  • Liver Toxcicity

    Dataset #17 · 103188772