Structure of molecule 28126

Molecule card · MolClass #28126

22401309

22401309: 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
22401309Antifungal Pump Inhibitors · compound_name
22401309Mitochondrial Fusion · compound_name
MolClass ID
28126
InChIKey
VABJJOYZMBJQBL-DHZHZOJOSA-N
Canonical SMILES
Oc4nc(Nc1cccc(c1)Cl)sc4(C=C2C=Nc3ccccc23)
Standard InChI
InChI=1S/C18H12ClN3OS/c19-12-4-3-5-13(9-12)21-18-22-17(23)16(24-18)8-11-10-20-15-7-2-1-6-14(11)15/h1-10,23H,(H,21,22)/b11-8+
Stored Murcko scaffold
n1cc(sc1Nc2ccccc2)C=C3C=Nc4ccccc43

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
85.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.827 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.592
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 · 22401309

  • Mitochondrial Fusion

    Dataset #19 · 22401309