Molecule card · MolClass #11376

1913390

1913390: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11376
InChIKey: RLPBUWHUIMRPDD-UHFFFAOYSA-N
Canonical SMILES: NCCSc3c1ccccc1c(c2ccccc23)SCCN
Standard InChI: InChI=1S/C18H20N2S2/c19-9-11-21-17-13-5-1-2-6-14(13)18(22-12-10-20)16-8-4-3-7-15(16)17/h1-8H,9-12,19-20H2
Stored Murcko scaffold: c1ccc2cc3ccccc3cc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.356; 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 · 1913390
Xenopus Actin Polymerization
Dataset #12 · 1913390