Structure of molecule 29199

Molecule card · MolClass #29199

866011

866011: 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
866011Antifungal Pump Inhibitors · compound_name
866011Mitochondrial Fusion · compound_name
MolClass ID
29199
InChIKey
XGHLVBQDIWWVSQ-UHFFFAOYSA-N
Canonical SMILES
C=CCON3C(=O)C(=O)N(OCc1ccccc1)c2ccccc23
Standard InChI
InChI=1S/C18H16N2O4/c1-2-12-23-19-15-10-6-7-11-16(15)20(18(22)17(19)21)24-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2
Stored Murcko scaffold
[N]1[CH][CH]N(OCc2ccccc2)c3ccccc13

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
59.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.429
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 · 866011

  • Mitochondrial Fusion

    Dataset #19 · 866011