Structure of molecule 423

Molecule card · MolClass #423

LOPAC 00867

LOPAC 00867: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Doxazosin mesylateCompound induced Neuronal Stem Cell Differentiation · compound_name
Doxazosin mesylateFlucanozole Synergizer · compound_name
62978P.falciparum Sensitivity · compound_name
MolClass ID
423
InChIKey
RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Canonical SMILES
COc1cc2nc(nc(N)c2(cc1(OC)))N3CCN(CC3)C(=O)C4COc5ccccc5(O4)
Standard InChI
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
Stored Murcko scaffold
n1cc2ccccc2nc1N3CCN([CH]C4Oc5ccccc5OC4)CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
112.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.476 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.253
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 · 438

  • Flucanozole Synergizer

    Dataset #3 · Doxazosin mesylate

  • P.falciparum Sensitivity

    Dataset #8 · 62978