Structure of molecule 591

Molecule card · MolClass #591

LOPAC 00982

LOPAC 00982: 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
Idazoxan hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Idazoxan hydrochlorideFlucanozole Synergizer · compound_name
154494P.falciparum Sensitivity · compound_name
MolClass ID
591
InChIKey
HPMRFMKYPGXPEP-UHFFFAOYSA-N
Canonical SMILES
c1ccc2OC(COc2(c1))C3=NCCN3
Standard InChI
InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
Stored Murcko scaffold
N1=C(NCC1)C2Oc3ccccc3OC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
42.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
204.226 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.909
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 · 613

  • Flucanozole Synergizer

    Dataset #3 · Idazoxan hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 154494

  • Auto-fluorescence Prediction

    Dataset #13 · 3060036