Structure of molecule 397

Molecule card · MolClass #397

LOPAC 00507

LOPAC 00507: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Doxepin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Doxepin hydrochlorideFlucanozole Synergizer · compound_name
6419921P.falciparum Sensitivity · compound_name
124972228Liver Toxcicity · compound_name
MolClass ID
397
InChIKey
ODQWQRRAPPTVAG-GZTJUZNOSA-N
Canonical SMILES
CN(C)CCC=C2c3ccccc3(COc1ccccc12)
Standard InChI
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
Stored Murcko scaffold
O1c2ccccc2[CH]c3ccccc3C1

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
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.994
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 · 410

  • Flucanozole Synergizer

    Dataset #3 · Doxepin hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 6419921

  • Liver Toxcicity

    Dataset #17 · 124972228