Molecule card · MolClass #17778

3036129

3036129: 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: 17778
InChIKey: IVRWHBPONHIBSW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1c3nc(SCC(=O)NC2CCCCC2)sn3
Standard InChI: InChI=1S/C17H21N3OS2/c1-12-7-5-6-10-14(12)16-19-17(23-20-16)22-11-15(21)18-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,18,21)
Stored Murcko scaffold: n1sc(nc1-c2ccccc2)SC[CH]NC3CCCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.582; 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 · 3036129