Structure of molecule 209

Molecule card · MolClass #209

LOPAC 00097

LOPAC 00097: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

8 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Phenoxybenzamine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Phenoxybenzamine hydrochlorideFlucanozole Synergizer · compound_name
5284441P.falciparum Sensitivity · compound_name
103201933Liver Toxcicity · compound_name
855636Mitochondrial Fusion · compound_name
MolClass ID
209
InChIKey
QZVCTJOXCFMACW-UHFFFAOYSA-N
Canonical SMILES
CC(COc1ccccc1)N(CCCl)Cc2ccccc2
Standard InChI
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
Stored Murcko scaffold
O(c1ccccc1)CCNCc2ccccc2

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.827 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.725
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 · 217

  • Flucanozole Synergizer

    Dataset #3 · Phenoxybenzamine hydrochloride

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M12

  • Ames Categorization

    Dataset #6 · 63-92-3

  • P.falciparum Sensitivity

    Dataset #8 · 5284441

  • BetaCell Transdifferentiation

    Dataset #11 · 1395

  • Liver Toxcicity

    Dataset #17 · 103201933

  • Mitochondrial Fusion

    Dataset #19 · 855636