Molecule card · MolClass #24398

4112-3656

4112-3656: 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

Imported compound names: 4112-3656Compound aggregation · compound_name
MolClass ID: 24398
InChIKey: BKEJEQZVKWLBQS-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)Nc2nc(cs2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C17H16ClN3S/c1-21(2)15-9-7-14(8-10-15)19-17-20-16(11-22-17)12-3-5-13(18)6-4-12/h3-11H,1-2H3,(H,19,20)
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
1922952#13687
1375498#17620
1906-0077#24347
2293-4303#24363
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.901; 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.

Compound aggregation
Dataset #16 · 4112-3656