Molecule card · MolClass #17489

1169533

1169533: 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: 17489
InChIKey: ZWBSISUIUUZIKQ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc2nc(sc2(c1))SC3CC(=O)N(C3(=O))c4ccc(C)cc4(C)
Standard InChI: InChI=1S/C21H20N2O3S2/c1-4-26-14-6-7-15-17(10-14)27-21(22-15)28-18-11-19(24)23(20(18)25)16-8-5-12(2)9-13(16)3/h5-10,18H,4,11H2,1-3H3
Stored Murcko scaffold: n1c(sc2ccccc12)SC3[CH]N([CH]C3)c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.946; 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 · 1169533