Structure of molecule 29202

Molecule card · MolClass #29202

24828890

24828890: 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
24828890Antifungal Pump Inhibitors · compound_name
24828890Mitochondrial Fusion · compound_name
MolClass ID
29202
InChIKey
YUOWWUIGRFVJJP-UHFFFAOYSA-N
Canonical SMILES
CC(OC(=O)Cc1coc2cc3CCCc3(cc12))C(=O)NC(N)=O
Standard InChI
InChI=1S/C17H18N2O5/c1-9(16(21)19-17(18)22)24-15(20)7-12-8-23-14-6-11-4-2-3-10(11)5-13(12)14/h5-6,8-9H,2-4,7H2,1H3,(H3,18,19,21,22)
Stored Murcko scaffold
o1ccc2cc3c(cc12)CCC3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
111.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.931
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 · 24828890

  • Mitochondrial Fusion

    Dataset #19 · 24828890