Structure of molecule 26245

Molecule card · MolClass #26245

24787963

24787963: 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
24787963Antifungal Pump Inhibitors · compound_name
24787963Mitochondrial Fusion · compound_name
MolClass ID
26245
InChIKey
GTHJWIIXMGJIRI-UHFFFAOYSA-N
Canonical SMILES
N#CC4=C(N)Oc1nc(nc(O)c1C34(C(=O)Nc2ccccc23))S
Standard InChI
InChI=1S/C15H9N5O3S/c16-5-7-10(17)23-12-9(11(21)19-14(24)20-12)15(7)6-3-1-2-4-8(6)18-13(15)22/h1-4H,17H2,(H,18,22)(H2,19,20,21,24)
Stored Murcko scaffold
n1cnc2OC=CC3([CH]Nc4ccccc43)c2c1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
172.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.33 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.293
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 · 24787963

  • Mitochondrial Fusion

    Dataset #19 · 24787963