Structure of molecule 30803

Molecule card · MolClass #30803

856793

856793: 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
856793Antifungal Pump Inhibitors · compound_name
856793Mitochondrial Fusion · compound_name
MolClass ID
30803
InChIKey
SGUNWMBGGRMTFQ-UHFFFAOYSA-N
Canonical SMILES
COC1=CC(=O)N2C(=CSC2(=N1))c3ccccc3
Standard InChI
InChI=1S/C13H10N2O2S/c1-17-11-7-12(16)15-10(8-18-13(15)14-11)9-5-3-2-4-6-9/h2-8H,1H3
Stored Murcko scaffold
N=1C=C[CH]N2C1SC=C2c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
67.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.246
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 · 856793

  • Mitochondrial Fusion

    Dataset #19 · 856793