Structure of molecule 939

Molecule card · MolClass #939

LOPAC 01167

LOPAC 01167: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Propantheline bromideCompound induced Neuronal Stem Cell Differentiation · compound_name
Propantheline bromideFlucanozole Synergizer · compound_name
PropanthelinebromideBlood Brain Barrier · compound_name
9279P.falciparum Sensitivity · compound_name
MolClass ID
939
InChIKey
VVWYOYDLCMFIEM-UHFFFAOYSA-N
Canonical SMILES
CC(C)[N+](C)(CCOC(=O)C2c3ccccc3(Oc1ccccc12))C(C)C
Standard InChI
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
Stored Murcko scaffold
O1c2ccccc2Cc3ccccc13

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
35.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.49 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.324
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 · 972

  • Flucanozole Synergizer

    Dataset #3 · Propantheline bromide

  • Ames Categorization

    Dataset #6 · 50-34-0

  • Blood Brain Barrier

    Dataset #7 · Propanthelinebromide

  • P.falciparum Sensitivity

    Dataset #8 · 9279