Structure of molecule 29723

Molecule card · MolClass #29723

22414124

22414124: 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
22414124Antifungal Pump Inhibitors · compound_name
22414124Mitochondrial Fusion · compound_name
MolClass ID
29723
InChIKey
IBBCXGWWXQWUFB-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)n3c(Cn2nc(cc2(C(F)F))C(F)F)nnc3S
Standard InChI
InChI=1S/C15H13F4N5OS/c1-25-9-4-2-3-8(5-9)24-12(20-21-15(24)26)7-23-11(14(18)19)6-10(22-23)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,26)
Stored Murcko scaffold
n1nc(n(c1)-c2ccccc2)Cn3nccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
96.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.357 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.688
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 · 22414124

  • Mitochondrial Fusion

    Dataset #19 · 22414124