Molecule card · MolClass #13687

1922952

1922952: 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: 13687
InChIKey: RUCVMRYKYXDIIC-UHFFFAOYSA-N
Canonical SMILES: Fc1ccc(cc1)Nc2nc(cs2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C15H10BrFN2S/c16-11-3-1-10(2-4-11)14-9-20-15(19-14)18-13-7-5-12(17)6-8-13/h1-9H,(H,18,19)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)Nc3ccccc3

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.

N-(2-fluorophenyl)-4-phenyl-1,3-thiazol-2-amine#2398
648607#11079
1776849#13444
1375498#17620
1906-0077#24347
2293-4303#24363
4112-3656#24398
4469-0432#24405
5186-0398#24427
8002-9863#24441
0945-0278#24603
5186-0046#24732
24815857#49253
BTB 07002#80334
Br.[O-][N+](=O)c1cccc(c1)c1csc(Nc2ccccc2Cl)n1#154649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.648; 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 · 1922952