Structure of molecule 1157

Molecule card · MolClass #1157

LOPAC 01271

LOPAC 01271: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
T-1032Compound induced Neuronal Stem Cell Differentiation · compound_name
9874535P.falciparum Sensitivity · compound_name
MolClass ID
1157
InChIKey
ORZROTLRYOYVPB-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C3=C(c1cc(OC)c(OC)c(c1)OC)c4ccc(cc4(C(=O)N3(c2ccc(N)cc2)))OCc5ccccn5
Standard InChI
InChI=1S/C32H29N3O7/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22/h5-17H,18,33H2,1-4H3
Stored Murcko scaffold
n1ccccc1COc2ccc3c(c2)[CH]N(C=C3c4ccccc4)c5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
122.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
567.59 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.192
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 · 1199

  • P.falciparum Sensitivity

    Dataset #8 · 9874535