Structure of molecule 25893

Molecule card · MolClass #25893

24784656

24784656: 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
24784656Antifungal Pump Inhibitors · compound_name
24784656Mitochondrial Fusion · compound_name
MolClass ID
25893
InChIKey
FBKWTPTXNAWJMT-UHFFFAOYSA-N
Canonical SMILES
OC3(C[N+](c1ccc(cc1)Cl)=C2CCCCN23)(c4cccs4)
Standard InChI
InChI=1S/C17H18ClN2OS/c18-13-6-8-14(9-7-13)19-12-17(21,15-4-3-11-22-15)20-10-2-1-5-16(19)20/h3-4,6-9,11,21H,1-2,5,10,12H2/q+1
Stored Murcko scaffold
s1cccc1C2N3C(=[N+](c4ccccc4)C2)CCCC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
54.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.857 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.009
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 · 24784656

  • Mitochondrial Fusion

    Dataset #19 · 24784656