Structure of molecule 31427

Molecule card · MolClass #31427

14727890

14727890: 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
14727890Antifungal Pump Inhibitors · compound_name
14727890Mitochondrial Fusion · compound_name
MolClass ID
31427
InChIKey
YRXCJIWHTMFMKT-UHFFFAOYSA-N
Canonical SMILES
COc1ccnc(c1)CSC(=N)Nc2cccc(F)c2
Standard InChI
InChI=1S/C14H14FN3OS/c1-19-13-5-6-17-12(8-13)9-20-14(16)18-11-4-2-3-10(15)7-11/h2-8H,9H2,1H3,(H2,16,18)
Stored Murcko scaffold
n1ccccc1CS[CH]Nc2ccccc2

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
3
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
83.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
291.345 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.818
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 · 14727890

  • Mitochondrial Fusion

    Dataset #19 · 14727890