Structure of molecule 26081

Molecule card · MolClass #26081

17387970

17387970: 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
17387970Antifungal Pump Inhibitors · compound_name
17387970Mitochondrial Fusion · compound_name
MolClass ID
26081
InChIKey
KBAVSMAYRNASIF-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C=1C=C(C(=O)N2C=CC=CC=12)Br
Standard InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)8-7-9(13)11(15)14-6-4-3-5-10(8)14/h3-7H,2H2,1H3
Stored Murcko scaffold
C1=C[CH]N2C=CC=CC2=C1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
46.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.117 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.472
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 · 17387970

  • Mitochondrial Fusion

    Dataset #19 · 17387970