Molecule card · MolClass #13505

1920466

1920466: 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

MolClass ID: 13505
InChIKey: LLVBNFOCBYXEIP-CZMNVGCUSA-N
Canonical SMILES: Cc3ccc4nc(c1ccc(cc1)N=CC=Cc2ccc(cc2)Br)sc4(c3)
Standard InChI: InChI=1S/C23H17BrN2S/c1-16-4-13-21-22(15-16)27-23(26-21)18-7-11-20(12-8-18)25-14-2-3-17-5-9-19(24)10-6-17/h2-15H,1H3/b3-2+,25-14+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccc4s3

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: 53.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.596; 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 · 1920466