Structure of molecule 28938

Molecule card · MolClass #28938

16952918

16952918: 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
16952918Antifungal Pump Inhibitors · compound_name
16952918Mitochondrial Fusion · compound_name
MolClass ID
28938
InChIKey
CSECYJAEHMEONL-UHFFFAOYSA-N
Canonical SMILES
CCN3N=C(C(C(C#N)c2nc1ccccc1s2)=C(C3(=O))Cl)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H10ClN5O3S/c1-2-20-15(22)12(16)11(13(19-20)21(23)24)8(7-17)14-18-9-5-3-4-6-10(9)25-14/h3-6,8H,2H2,1H3
Stored Murcko scaffold
n1ncc(cc1)Cc2nc3ccccc3s2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
140.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.791 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.117
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 · 16952918

  • Mitochondrial Fusion

    Dataset #19 · 16952918