Structure of molecule 722

Molecule card · MolClass #722

LOPAC 01197

LOPAC 01197: 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
GR 127935 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
GR 127935 hydrochlorideCompound accumulation in C. elegans · compound_name
11497466P.falciparum Sensitivity · compound_name
107780HSP90 PPI Inhibition · compound_name
MolClass ID
722
InChIKey
YDBCEBYHYKAFRX-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1N2CCN(C)CC2)NC(=O)c3ccc(cc3)c4ccc(cc4(C))c5noc(C)n5
Standard InChI
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)
Stored Murcko scaffold
n1ocnc1-c2ccc(cc2)-c3ccc(cc3)[CH]Nc4cccc(c4)N5CCNCC5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
83.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
497.589 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.622
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 · 750

  • Compound accumulation in C. elegans

    Dataset #4 · 16.874853116224

  • P.falciparum Sensitivity

    Dataset #8 · 11497466

  • HSP90 PPI Inhibition

    Dataset #9 · 107780