Molecule card · MolClass #5731

50283-78-8

50283-78-8: 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: 5731
InChIKey: ACQBSDGZKKDYLW-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNc2ccc(COC(=O)c1ccco1)c4c2C(=O)c3ccccc3S4
Standard InChI: InChI=1S/C25H26N2O4S/c1-3-27(4-2)14-13-26-19-12-11-17(16-31-25(29)20-9-7-15-30-20)24-22(19)23(28)18-8-5-6-10-21(18)32-24/h5-12,15,26H,3-4,13-14,16H2,1-2H3
Stored Murcko scaffold: o1cccc1[CH]OCc2cccc3[CH]c4ccccc4Sc32

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.44; 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.

Toxicity Benchmark
Dataset #5 · 50283-78-8