Molecule card · MolClass #11355

1913349

1913349: 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: 11355
InChIKey: HDUFRWUXJBBDHD-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)Sc2ccc(cc2)Oc3ccc(cc3)Sc4ccc(cc4)N=[N+]=[N-]
Standard InChI: InChI=1S/C24H16N6OS2/c25-29-27-17-1-9-21(10-2-17)32-23-13-5-19(6-14-23)31-20-7-15-24(16-8-20)33-22-11-3-18(4-12-22)28-30-26/h1-16H
Stored Murcko scaffold: O(c1ccc(Sc2ccccc2)cc1)c3ccc(Sc4ccccc4)cc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.989; 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 · 1913349