Structure of molecule 623

Molecule card · MolClass #623

LOPAC 01002

LOPAC 01002: 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
Labetalol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
labetalolCaco2 Penetration · compound_name
Labetalol hydrochlorideFlucanozole Synergizer · compound_name
71412P.falciparum Sensitivity · compound_name
103165317Liver Toxcicity · compound_name
MolClass ID
623
InChIKey
SGUAFYQXFOLMHL-UHFFFAOYSA-N
Canonical SMILES
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O
Standard InChI
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
Stored Murcko scaffold
c1ccc(cc1)CCNCCCc2ccccc2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
95.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.406 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.953
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 · 648

  • Caco2 Penetration

    Dataset #2 · labetalol

  • Flucanozole Synergizer

    Dataset #3 · Labetalol hydrochloride

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M346

  • Ames Categorization

    Dataset #6 · 32780-64-6

  • P.falciparum Sensitivity

    Dataset #8 · 71412

  • Liver Toxcicity

    Dataset #17 · 103165317