Structure of molecule 803

Molecule card · MolClass #803

LOPAC 00525

LOPAC 00525: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
NAN-190 hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_name
NAN-190 hydrobromideCompound accumulation in C. elegans · compound_name
107966P.falciparum Sensitivity · compound_name
MolClass ID
803
InChIKey
SJDOMIRMMUGQQK-UHFFFAOYSA-N
Canonical SMILES
COc1ccccc1N4CCN(CCCCN2C(=O)c3ccccc3(C2(=O)))CC4
Standard InChI
InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2CCN(CC2)CCCCn3cc4ccccc4c3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
53.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.549
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 · 834

  • Compound accumulation in C. elegans

    Dataset #4 · 2.2388534477158

  • P.falciparum Sensitivity

    Dataset #8 · 107966