Structure of molecule 375

Molecule card · MolClass #375

LOPAC 01344

LOPAC 01344: 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
Dantrolene sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
Dantrolene sodium saltFlucanozole Synergizer · compound_name
6604100P.falciparum Sensitivity · compound_name
103241627Liver Toxcicity · compound_name
MolClass ID
375
InChIKey
OZOMQRBLCMDCEG-VIZOYTHASA-M
Canonical SMILES
O=C3CN(N=Cc1ccc(o1)c2ccc(cc2)N(=O)=O)C(=O)[N-]3
Standard InChI
InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/b15-7+
Stored Murcko scaffold
N(=Cc1oc(cc1)-c2ccccc2)N3[CH][N-][CH]C3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
108.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.246 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.862
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 · 388

  • Flucanozole Synergizer

    Dataset #3 · Dantrolene sodium salt

  • P.falciparum Sensitivity

    Dataset #8 · 6604100

  • Liver Toxcicity

    Dataset #17 · 103241627