Structure of molecule 33852

Molecule card · MolClass #33852

14741807

14741807: 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
14741807Antifungal Pump Inhibitors · compound_name
14741807Mitochondrial Fusion · compound_name
MolClass ID
33852
InChIKey
SSVUVYKVZTVSJC-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)CCC3(C#N)(c2ccc(cc2)Br)
Standard InChI
InChI=1S/C18H15BrN2O2/c1-23-16-8-6-15(7-9-16)21-17(22)10-11-18(21,12-20)13-2-4-14(19)5-3-13/h2-9H,10-11H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]CCC2c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
53.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.228 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.268
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 · 14741807

  • Mitochondrial Fusion

    Dataset #19 · 14741807