Structure of molecule 27726

Molecule card · MolClass #27726

24794964

24794964: 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
24794964Antifungal Pump Inhibitors · compound_name
24794964Mitochondrial Fusion · compound_name
MolClass ID
27726
InChIKey
YNXFZBFCFFOKTL-UHFFFAOYSA-N
Canonical SMILES
Cc4nn(C)cc4(CN(C)C(=O)c1nn2C(CC(Nc2(c1Br))c3cccs3)C(F)(F)F)
Standard InChI
InChI=1S/C19H20BrF3N6OS/c1-10-11(9-28(3)25-10)8-27(2)18(30)16-15(20)17-24-12(13-5-4-6-31-13)7-14(19(21,22)23)29(17)26-16/h4-6,9,12,14,24H,7-8H2,1-3H3
Stored Murcko scaffold
n1cc(c[nH]1)C[N][CH]c2nn3c(c2)NC(c4sccc4)CC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
96.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
517.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.193
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 · 24794964

  • Mitochondrial Fusion

    Dataset #19 · 24794964