Molecule card · MolClass #12598

1914513

1914513: 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

MolClass ID: 12598
InChIKey: TYCWVNCIAKJBTN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2ccccc2(NC(=O)CCc1ccc(C)o1)
Standard InChI: InChI=1S/C16H17NO3/c1-11-7-8-13(20-11)9-10-16(19)17-15-6-4-3-5-14(15)12(2)18/h3-8H,9-10H2,1-2H3,(H,17,19)
Stored Murcko scaffold: o1cccc1CC[CH]Nc2ccccc2

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.

14738955#51531

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.466; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914513