Structure of molecule 27427

Molecule card · MolClass #27427

24801257

24801257: 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
24801257Antifungal Pump Inhibitors · compound_name
24801257Mitochondrial Fusion · compound_name
MolClass ID
27427
InChIKey
AXJHPUBYXHXNHC-UHFFFAOYSA-N
Canonical SMILES
CC1CCC3C(C1)Nc2c(cccc2C3(C)(C))C(=O)O
Standard InChI
InChI=1S/C17H23NO2/c1-10-7-8-12-14(9-10)18-15-11(16(19)20)5-4-6-13(15)17(12,2)3/h4-6,10,12,14,18H,7-9H2,1-3H3,(H,19,20)
Stored Murcko scaffold
c1ccc2c(c1)NC3CCCCC3C2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
49.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.684
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 · 24801257

  • Mitochondrial Fusion

    Dataset #19 · 24801257