Structure of molecule 27274

Molecule card · MolClass #27274

14737754

14737754: 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
14737754Antifungal Pump Inhibitors · compound_name
14737754Mitochondrial Fusion · compound_name
MolClass ID
27274
InChIKey
RWULRQSQITZYTJ-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)n2c(O)c5cnnc5(nc2SCC3=CC(=O)N4C(C)=CC=CC4(=N3))
Standard InChI
InChI=1S/C22H18N6O2S/c1-13-5-3-7-16(9-13)28-21(30)17-11-23-26-20(17)25-22(28)31-12-15-10-19(29)27-14(2)6-4-8-18(27)24-15/h3-11,30H,12H2,1-2H3
Stored Murcko scaffold
n1nc-2nc(SCC=3N=C4C=CC=CN4[CH]C3)n(cc2c1)-c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
121.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.484 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.765
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 · 14737754

  • Mitochondrial Fusion

    Dataset #19 · 14737754