Structure of molecule 802

Molecule card · MolClass #802

LOPAC 00293

LOPAC 00293: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

6 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Nomifensine maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
Nomifensine maleateFlucanozole Synergizer · compound_name
5358907P.falciparum Sensitivity · compound_name
855660Antifungal Pump Inhibitors · compound_name
MolClass ID
802
InChIKey
XXPANQJNYNUNES-UHFFFAOYSA-N
Canonical SMILES
CN2Cc1c(N)cccc1C(C2)c3ccccc3
Standard InChI
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
Stored Murcko scaffold
c1ccc(cc1)C2c3ccccc3CNC2

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
29.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
238.328 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.292
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 · 833

  • Flucanozole Synergizer

    Dataset #3 · Nomifensine maleate

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M328

  • Ames Categorization

    Dataset #6 · 32795-47-4

  • P.falciparum Sensitivity

    Dataset #8 · 5358907

  • Antifungal Pump Inhibitors

    Dataset #18 · 855660