Molecule card · MolClass #13585

1921853

1921853: 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: 13585
InChIKey: BARODRKTLSQBCK-UXHLAJHPSA-N
Canonical SMILES: CCn2c6ccccc6(c1cc(ccc12)C=Nc3ccc(cc3)c5nc4ccc(C)cc4s5)
Standard InChI: InChI=1S/C29H23N3S/c1-3-32-26-7-5-4-6-23(26)24-17-20(9-15-27(24)32)18-30-22-12-10-21(11-13-22)29-31-25-14-8-19(2)16-28(25)33-29/h4-18H,3H2,1-2H3/b30-18+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)c4ccc(cc4)-c5nc6ccccc6s5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.923; 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.

Xenopus Actin Polymerization
Dataset #12 · 1921853