Molecule card · MolClass #24933

5408-2471

5408-2471: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 5408-2471Compound aggregation · compound_name
MolClass ID: 24933
InChIKey: ASVSBHMGHOYCLN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CCc3ccc(c1ccccc1)n3(c2ccc(O)cc2)
Standard InChI: InChI=1S/C19H17NO3/c21-17-10-6-15(7-11-17)20-16(9-13-19(22)23)8-12-18(20)14-4-2-1-3-5-14/h1-8,10-12,21H,9,13H2,(H,22,23)
Stored Murcko scaffold: c1ccc(cc1)-c2cccn2-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.

5408-2400#24738
49649567#30392
24840513#31652
14729766#34126
17386737#51280
Cc1n(c2ccccc2)c(cc1C(O)=O)c1ccccc1#154928

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.842; 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.

Compound aggregation
Dataset #16 · 5408-2471