Structure of molecule 319

Molecule card · MolClass #319

LOPAC 00112

LOPAC 00112: 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
Dobutamine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Dobutamine hydrochlorideFlucanozole Synergizer · compound_name
65324P.falciparum Sensitivity · compound_name
103241510Liver Toxcicity · compound_name
MolClass ID
319
InChIKey
JRWZLRBJNMZMFE-UHFFFAOYSA-N
Canonical SMILES
CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2
Standard InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
72.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.381 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.321
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 · 331

  • Flucanozole Synergizer

    Dataset #3 · Dobutamine hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 65324

  • Liver Toxcicity

    Dataset #17 · 103241510