Structure of molecule 30378

Molecule card · MolClass #30378

14737692

14737692: 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
14737692Antifungal Pump Inhibitors · compound_name
14737692Mitochondrial Fusion · compound_name
MolClass ID
30378
InChIKey
JHXWOSNCSXBZOP-UHFFFAOYSA-N
Canonical SMILES
CCSC3(N=C(N)C2(C#N)(C(c1ccc(F)cc1)C23(C#N)))SCC
Standard InChI
InChI=1S/C17H17FN4S2/c1-3-23-17(24-4-2)16(10-20)13(11-5-7-12(18)8-6-11)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)
Stored Murcko scaffold
N1=CC2C(c3ccccc3)C2C1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
136.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.475 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.747
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 · 14737692

  • Mitochondrial Fusion

    Dataset #19 · 14737692