Molecule card · MolClass #16672

1870851

1870851: 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: 16672
InChIKey: JSHSSQRAJANSPQ-UHFFFAOYSA-N
Canonical SMILES: C=CCn1c(nnc1SCC(=O)Nc2ccc(C)cc2)C3CC3
Standard InChI: InChI=1S/C17H20N4OS/c1-3-10-21-16(13-6-7-13)19-20-17(21)23-11-15(22)18-14-8-4-12(2)5-9-14/h3-5,8-9,13H,1,6-7,10-11H2,2H3,(H,18,22)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)C3CC3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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 · 1870851