Structure of molecule 28516

Molecule card · MolClass #28516

24810965

24810965: 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
24810965Antifungal Pump Inhibitors · compound_name
24810965Mitochondrial Fusion · compound_name
MolClass ID
28516
InChIKey
ZXHVHUAAFHMOBX-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CSC2=NN(c1ccccc1)C(=S)S2
Standard InChI
InChI=1S/C12H12N2O2S3/c1-2-16-10(15)8-18-11-13-14(12(17)19-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Stored Murcko scaffold
N1=CS[CH]N1c2ccccc2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
124.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.661
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 · 24810965

  • Mitochondrial Fusion

    Dataset #19 · 24810965