Structure of molecule 30846

Molecule card · MolClass #30846

859574

859574: 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
859574Antifungal Pump Inhibitors · compound_name
859574Mitochondrial Fusion · compound_name
MolClass ID
30846
InChIKey
GBHXBOIAVYXQQA-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1Br)OCC(=O)Nn2cnnc2
Standard InChI
InChI=1S/C11H11BrN4O2/c1-8-4-9(2-3-10(8)12)18-5-11(17)15-16-6-13-14-7-16/h2-4,6-7H,5H2,1H3,(H,15,17)
Stored Murcko scaffold
n1ncn(c1)N[CH]COc2ccccc2

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
69.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.135 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.711
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 · 859574

  • Mitochondrial Fusion

    Dataset #19 · 859574