Structure of molecule 28021

Molecule card · MolClass #28021

24821755

24821755: 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
24821755Antifungal Pump Inhibitors · compound_name
24821755Mitochondrial Fusion · compound_name
MolClass ID
28021
InChIKey
VYVXBEFYZHTMSX-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N4C(NC3N4(C(NC3(C)(c2ccccc2))=S))=S
Standard InChI
InChI=1S/C18H18N4OS2/c1-18(12-6-4-3-5-7-12)15-19-16(24)21(22(15)17(25)20-18)13-8-10-14(23-2)11-9-13/h3-11,15H,1-2H3,(H,19,24)(H,20,25)
Stored Murcko scaffold
c1ccc(cc1)N2[CH]NC3N2[CH]NC3c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
103.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.495 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.056
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 · 24821755

  • Mitochondrial Fusion

    Dataset #19 · 24821755