Molecule card · MolClass #11289

1913279

1913279: 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: 11289
InChIKey: GFUMNEQPQSXELK-OGASSDKTSA-N
Canonical SMILES: CC(=O)N(C=CC=CC=C2C(=O)N(c1ccccc1)C(=S)S2)c3ccccc3
Standard InChI: InChI=1S/C22H18N2O2S2/c1-17(25)23(18-11-5-2-6-12-18)16-10-4-9-15-20-21(26)24(22(27)28-20)19-13-7-3-8-14-19/h2-16H,1H3/b9-4+,16-10+,20-15+
Stored Murcko scaffold: [N](C=CC=CC=C1S[CH]N([CH]1)c2ccccc2)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.308; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913279