Structure of molecule 964

Molecule card · MolClass #964

LOPAC 00354

LOPAC 00354: 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
Ro 8-4304Compound induced Neuronal Stem Cell Differentiation · compound_name
11957680P.falciparum Sensitivity · compound_name
MolClass ID
964
InChIKey
HFHFPCVDUCBNLG-UHFFFAOYSA-N
Canonical SMILES
NC(=O)c1ccc(cc1)OCC(O)CN2CC=C(CC2)c3ccc(F)cc3
Standard InChI
InChI=1S/C21H23FN2O3/c22-18-5-1-15(2-6-18)16-9-11-24(12-10-16)13-19(25)14-27-20-7-3-17(4-8-20)21(23)26/h1-9,19,25H,10-14H2,(H2,23,26)
Stored Murcko scaffold
O(c1ccccc1)CCCN2CC=C(c3ccccc3)CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
75.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.279
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 · 1001

  • P.falciparum Sensitivity

    Dataset #8 · 11957680