Structure of molecule 283

Molecule card · MolClass #283

LOPAC 00037

LOPAC 00037: 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
Phenytoin sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
23679632P.falciparum Sensitivity · compound_name
14742085Antifungal Pump Inhibitors · compound_name
14742085Mitochondrial Fusion · compound_name
MolClass ID
283
InChIKey
CXOFVDLJLONNDW-UHFFFAOYSA-M
Canonical SMILES
O=C1N=C([O-])NC1(c2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/p-1
Stored Murcko scaffold
N1=CNC([CH]1)(c2ccccc2)c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
64.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
251.261 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.573
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 · 295

  • P.falciparum Sensitivity

    Dataset #8 · 23679632

  • Antifungal Pump Inhibitors

    Dataset #18 · 14742085

  • Mitochondrial Fusion

    Dataset #19 · 14742085