Structure of molecule 571

Molecule card · MolClass #571

LOPAC 00370

LOPAC 00370: 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
GYKI 52466 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
10042240P.falciparum Sensitivity · compound_name
3538HSP90 PPI Inhibition · compound_name
56463192Antifungal Pump Inhibitors · compound_name
MolClass ID
571
InChIKey
LFBZZHVSGAHQPP-UHFFFAOYSA-N
Canonical SMILES
CC=2Cc1cc4OCOc4(cc1C(=NN=2)c3ccc(N)cc3)
Standard InChI
InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
Stored Murcko scaffold
N=1N=C(c2ccccc2)c3cc4OCOc4cc3CC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
69.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.24
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 · 592

  • P.falciparum Sensitivity

    Dataset #8 · 10042240

  • HSP90 PPI Inhibition

    Dataset #9 · 3538

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463192