Structure of molecule 30387

Molecule card · MolClass #30387

863948

863948: 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
863948Antifungal Pump Inhibitors · compound_name
863948Mitochondrial Fusion · compound_name
MolClass ID
30387
InChIKey
FCAOOSMLUZTAOT-UHFFFAOYSA-N
Canonical SMILES
COc1ccc2nc(c[n+]([O-])c2(c1))CC(C)(C)CC(=O)O
Standard InChI
InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
Stored Murcko scaffold
n1cc[nH+]c2ccccc12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
86.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.315 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.599
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 · 863948

  • Mitochondrial Fusion

    Dataset #19 · 863948