Structure of molecule 25817

Molecule card · MolClass #25817

24810303

24810303: 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
24810303Antifungal Pump Inhibitors · compound_name
24810303Mitochondrial Fusion · compound_name
MolClass ID
25817
InChIKey
CVYJFYQUCKADBU-RQZCQDPDSA-N
Canonical SMILES
NC(NN=C2CC(C1COC2(O1))N4N=NN(c3cccc(c3)Cl)C4=S)=S
Standard InChI
InChI=1S/C14H14ClN7O2S2/c15-7-2-1-3-8(4-7)21-14(26)22(20-19-21)10-5-9(17-18-13(16)25)12-23-6-11(10)24-12/h1-4,10-12H,5-6H2,(H3,16,18,25)/b17-9+
Stored Murcko scaffold
N1=NN([CH]N1c2ccccc2)C3C[CH]C4OCC3O4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
164.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.892 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.375
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 · 24810303

  • Mitochondrial Fusion

    Dataset #19 · 24810303