Structure of molecule 34556

Molecule card · MolClass #34556

24836807

24836807: 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
24836807Antifungal Pump Inhibitors · compound_name
24836807Mitochondrial Fusion · compound_name
MolClass ID
34556
InChIKey
LKVLOUPJJQVJHS-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)CC(NNC(=O)c2ccco2)C3(=O)
Standard InChI
InChI=1S/C16H15N3O5/c1-23-11-6-4-10(5-7-11)19-14(20)9-12(16(19)22)17-18-15(21)13-3-2-8-24-13/h2-8,12,17H,9H2,1H3,(H,18,21)
Stored Murcko scaffold
o1cccc1[CH]NNC2[CH]N([CH]C2)c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
100.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.749
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 · 24836807

  • Mitochondrial Fusion

    Dataset #19 · 24836807