Structure of molecule 670

Molecule card · MolClass #670

LOPAC 01052

LOPAC 01052: 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
6-Methyl-2-(phenylethynyl)pyridine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
9794588P.falciparum Sensitivity · compound_name
56463015Antifungal Pump Inhibitors · compound_name
MolClass ID
670
InChIKey
NEWKHUASLBMWRE-UHFFFAOYSA-N
Canonical SMILES
Cc2cccc(C#Cc1ccccc1)n2
Standard InChI
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
Stored Murcko scaffold
C(#Cc1ccccc1)c2ncccc2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
12.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
193.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.774
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 · 698

  • P.falciparum Sensitivity

    Dataset #8 · 9794588

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463015