Molecule card · MolClass #12891

1247627

1247627: 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: 12891
InChIKey: NZAITZIDXYRQEK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)c5c(c2ccccc2)c(c3ccccc3)c(c4ccc(cc4)NC(C)=O)s5
Standard InChI: InChI=1S/C32H26N2O2S/c1-21(35)33-27-17-13-25(14-18-27)31-29(23-9-5-3-6-10-23)30(24-11-7-4-8-12-24)32(37-31)26-15-19-28(20-16-26)34-22(2)36/h3-20H,1-2H3,(H,33,35)(H,34,36)
Stored Murcko scaffold: s1c(-c2ccccc2)c(-c3ccccc3)c(-c4ccccc4)c1-c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.739; 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 · 1247627