Molecule card · MolClass #11342

1913326

1913326: 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: 11342
InChIKey: UFTFDOAUNHLWSJ-MHWRWJLKSA-N
Canonical SMILES: COc1ccc(cc1)NCN3C(=O)C(=Cc2ccc(cc2)[N+](=O)[O-])SC3=S
Standard InChI: InChI=1S/C18H15N3O4S2/c1-25-15-8-4-13(5-9-15)19-11-20-17(22)16(27-18(20)26)10-12-2-6-14(7-3-12)21(23)24/h2-10,19H,11H2,1H3/b16-10+
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)CNc3ccccc3

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.

1923491#18442
Fc1ccccc1C=C1SC(=O)N(CNc2cccc(Br)c2)C1=O#152338
COc1ccccc1NCN1C(=O)SC(=Cc2ccccc2Cl)C1=O#152340
[O-][N+](=O)c1cccc(NCN2C(=O)SC(=Cc3ccccc3Cl)C2=O)c1#152376
COC(=O)c1ccc(NCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1#152384
[O-][N+](=O)c1cccc(NCN2C(=S)SC(=Cc3ccccc3F)C2=O)c1#152413
COc1ccccc1C=C1SC(=S)N(CNc2ccccc2Cl)C1=O#153360

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913326