Molecule card · MolClass #24824

C303-0501

C303-0501: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: C303-0501Compound aggregation · compound_name
MolClass ID: 24824
InChIKey: YWLBMSSBWIAUJR-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)c2cc1cc3cc(ccc3(nc1s2))OC
Standard InChI: InChI=1S/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)
Stored Murcko scaffold: n1c2sccc2cc3ccccc13

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.

847299#31533
24789684#43580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.175; 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 · C303-0501