Structure of molecule 27053

Molecule card · MolClass #27053

14735802

14735802: 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
14735802Antifungal Pump Inhibitors · compound_name
14735802Mitochondrial Fusion · compound_name
MolClass ID
27053
InChIKey
XIWZHLYNKJMLQO-YIXHJXPBSA-N
Canonical SMILES
c4cc(C=NC23(CN1CN(CN(C1)C2)C3))sc4
Standard InChI
InChI=1S/C12H16N4S/c1-2-11(17-3-1)4-13-12-5-14-8-15(6-12)10-16(7-12)9-14/h1-4H,5-10H2/b13-4+
Stored Murcko scaffold
N(=Cc1sccc1)C23CN4CN(CN(C4)C2)C3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
50.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.118
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 · 14735802

  • Mitochondrial Fusion

    Dataset #19 · 14735802