Structure of molecule 31153

Molecule card · MolClass #31153

24812208

24812208: 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
24812208Antifungal Pump Inhibitors · compound_name
24812208Mitochondrial Fusion · compound_name
MolClass ID
31153
InChIKey
SODYPYQMKKIOKU-UHFFFAOYSA-N
Canonical SMILES
O=C3CC(c1ccccc1)C=2C(=O)OCC=2N3c4ccccc4
Standard InChI
InChI=1S/C19H15NO3/c21-17-11-15(13-7-3-1-4-8-13)18-16(12-23-19(18)22)20(17)14-9-5-2-6-10-14/h1-10,15H,11-12H2
Stored Murcko scaffold
O1[CH]C2=C(N([CH]CC2c3ccccc3)c4ccccc4)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
46.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.328 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.383
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 · 24812208

  • Mitochondrial Fusion

    Dataset #19 · 24812208