Structure of molecule 31126

Molecule card · MolClass #31126

24825339

24825339: 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
24825339Antifungal Pump Inhibitors · compound_name
24825339Mitochondrial Fusion · compound_name
MolClass ID
31126
InChIKey
VBNKADBOQNDEGK-UHFFFAOYSA-N
Canonical SMILES
COCC(C)n2c(C)cc(C(=O)COc1ccc(C)nc1[N+](=O)[O-])c2(C)
Standard InChI
InChI=1S/C18H23N3O5/c1-11-6-7-17(18(19-11)21(23)24)26-10-16(22)15-8-12(2)20(14(15)4)13(3)9-25-5/h6-8,13H,9-10H2,1-5H3
Stored Murcko scaffold
n1cccc(OC[CH]c2cc[nH]c2)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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
96.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.742
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 · 24825339

  • Mitochondrial Fusion

    Dataset #19 · 24825339