Structure of molecule 31858

Molecule card · MolClass #31858

22400766

22400766: 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
22400766Antifungal Pump Inhibitors · compound_name
22400766Mitochondrial Fusion · compound_name
MolClass ID
31858
InChIKey
GNCVGSKDSPSQOF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(O))c3nc2Oc4ccc(C)cc4(Cc2c(n3)S)
Standard InChI
InChI=1S/C19H16N2O3S/c1-10-3-5-15-12(7-10)8-13-18(24-15)20-17(21-19(13)25)11-4-6-16(23-2)14(22)9-11/h3-7,9,22H,8H2,1-2H3,(H,20,21,25)
Stored Murcko scaffold
n1cc2c(nc1-c3ccccc3)Oc4ccccc4C2

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
3
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
103.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.845
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 · 22400766

  • Mitochondrial Fusion

    Dataset #19 · 22400766