Structure of molecule 27035

Molecule card · MolClass #27035

14723266

14723266: 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
14723266Antifungal Pump Inhibitors · compound_name
14723266Mitochondrial Fusion · compound_name
MolClass ID
27035
InChIKey
IMGMOWNEBKLRAY-UHFFFAOYSA-N
Canonical SMILES
CC(C)COC(=O)CNc1nnc(nc1(O))S
Standard InChI
InChI=1S/C9H14N4O3S/c1-5(2)4-16-6(14)3-10-7-8(15)11-9(17)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,17)
Stored Murcko scaffold
n1nccnc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
136.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.299 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.272
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14723266

  • Mitochondrial Fusion

    Dataset #19 · 14723266