Structure of molecule 645

Molecule card · MolClass #645

LOPAC 01349

LOPAC 01349: 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
LY-294,002 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957589P.falciparum Sensitivity · compound_name
MolClass ID
645
InChIKey
CZQHHVNHHHRRDU-UHFFFAOYSA-N
Canonical SMILES
O=C3C=C(Oc2c3(cccc2(c1ccccc1)))N4CCOCC4
Standard InChI
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
Stored Murcko scaffold
O1C(=C[CH]c2cccc(-c3ccccc3)c12)N4CCOCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.04
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 · 671

  • P.falciparum Sensitivity

    Dataset #8 · 11957589