Structure of molecule 515

Molecule card · MolClass #515

LOPAC 00435

LOPAC 00435: 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
GR-89696 fumarateCompound induced Neuronal Stem Cell Differentiation · compound_name
6442840P.falciparum Sensitivity · compound_name
MolClass ID
515
InChIKey
HJUAKZYKCANOOZ-UHFFFAOYSA-N
Canonical SMILES
COC(=O)N3CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)C3
Standard InChI
InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
Stored Murcko scaffold
[N]1CCN([CH]Cc2ccccc2)C(C1)CN3CCCC3

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
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
414.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.624
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 534

  • P.falciparum Sensitivity

    Dataset #8 · 6442840