Structure of molecule 773

Molecule card · MolClass #773

LOPAC 00448

LOPAC 00448: 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
ZM 39923 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
176406P.falciparum Sensitivity · compound_name
MolClass ID
773
InChIKey
JSASWRWALCMOQP-UHFFFAOYSA-N
Canonical SMILES
CC(C)N(CCC(=O)c1ccc2ccccc2(c1))Cc3ccccc3
Standard InChI
InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)CNCC[CH]c2ccc3ccccc3c2

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
20.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.452 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.441
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 · 802

  • P.falciparum Sensitivity

    Dataset #8 · 176406