Molecule card · MolClass #16871

1285900

1285900: 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: 16871
InChIKey: UULBRVZISGIADW-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)CSC3Nc1ccccc1C(=O)N3(CCCN2CCCC2(=O))
Standard InChI: InChI=1S/C21H27N3O3S/c1-21(2,3)17(25)14-28-20-22-16-9-5-4-8-15(16)19(27)24(20)13-7-12-23-11-6-10-18(23)26/h4-5,8-9H,6-7,10-14H2,1-3H3
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)CCCN3[CH]CCC3

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: 6; 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: 79.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.01; 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.

Auto-fluorescence Prediction
Dataset #13 · 1285900