Molecule card · MolClass #11368

1913375

1913375: 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: 11368
InChIKey: BFYMODPPPHMGPE-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccco1)Sc2ccc(cc2)Sc3ccc(cc3)SC(=O)c4ccco4
Standard InChI: InChI=1S/C22H14O4S3/c23-21(19-3-1-13-25-19)28-17-9-5-15(6-10-17)27-16-7-11-18(12-8-16)29-22(24)20-4-2-14-26-20/h1-14H
Stored Murcko scaffold: o1cccc1[CH]Sc2ccc(Sc3ccc(S[CH]c4occc4)cc3)cc2

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: 2; 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: 136.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.689; 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 · 1913375