Structure of molecule 31516

Molecule card · MolClass #31516

4263887

4263887: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4263887Antifungal Pump Inhibitors · compound_name
4263887Mitochondrial Fusion · compound_name
MolClass ID
31516
InChIKey
OVXJUMSOFFSJAK-UHFFFAOYSA-N
Canonical SMILES
CC2=CC(=O)N3N=C(c1ccccc1)SC3(=N2)
Standard InChI
InChI=1S/C12H9N3OS/c1-8-7-10(16)15-12(13-8)17-11(14-15)9-5-3-2-4-6-9/h2-7H,1H3
Stored Murcko scaffold
N=1C=C[CH]N2N=C(SC12)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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
70.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
243.286 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.179
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 4263887

  • Mitochondrial Fusion

    Dataset #19 · 4263887