Structure of molecule 27600

Molecule card · MolClass #27600

14734328

14734328: 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
14734328Antifungal Pump Inhibitors · compound_name
14734328Mitochondrial Fusion · compound_name
MolClass ID
27600
InChIKey
WLKMTVZKRSESJP-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCC3=NN4C=Nc2c(c1CCCCc1s2)C4(=NC3(=O))
Standard InChI
InChI=1S/C15H14N4O3S/c20-11(21)6-5-9-14(22)17-13-12-8-3-1-2-4-10(8)23-15(12)16-7-19(13)18-9/h7H,1-6H2,(H,20,21)
Stored Murcko scaffold
N=1[CH]C=NN2C=Nc3sc4c(c3C12)CCCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
122.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.363 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.152
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 · 14734328

  • Mitochondrial Fusion

    Dataset #19 · 14734328