Molecule card · MolClass #29334

24817071

24817071: 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: 24817071Antifungal Pump Inhibitors · compound_name
24817071Mitochondrial Fusion · compound_name
MolClass ID: 29334
InChIKey: XWNRFVIKCJUDKE-FNORWQNLSA-N
Canonical SMILES: CC1=CC(O)=C(C(=O)C=C(C)N(C)C)C(=O)O1
Standard InChI: InChI=1S/C12H15NO4/c1-7(13(3)4)5-9(14)11-10(15)6-8(2)17-12(11)16/h5-6,15H,1-4H3/b7-5+
Stored Murcko scaffold: O1[CH]C=CC=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.

24812738#26490
26665422#27052
3716039#27124
859682#29885
24785298#36232
24785300#36767
24781454#37194
17401646#37688
4263285#37972
14740101#37973
17388004#47466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 237.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.563; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24817071
Mitochondrial Fusion
Dataset #19 · 24817071