Structure of molecule 27397

Molecule card · MolClass #27397

24819767

24819767: 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
24819767Antifungal Pump Inhibitors · compound_name
24819767Mitochondrial Fusion · compound_name
MolClass ID
27397
InChIKey
GXHZUTNIDJRSGZ-UHFFFAOYSA-N
Canonical SMILES
Cc1nc3c(c(C)nn3(c2CCCc12))Br
Standard InChI
InChI=1S/C11H12BrN3/c1-6-8-4-3-5-9(8)15-11(13-6)10(12)7(2)14-15/h3-5H2,1-2H3
Stored Murcko scaffold
n1cc2c(n3nccc13)CCC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
30.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.137 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.137
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 · 24819767

  • Mitochondrial Fusion

    Dataset #19 · 24819767