Molecule card · MolClass #16947

3039000

3039000: 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: 16947
InChIKey: FKJSRUCOJAJJAH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC2C=C(c1ccccc1)Sc3nc(cn23)c4ccccc4
Standard InChI: InChI=1S/C22H23N3S/c1-22(2,3)24-20-14-19(17-12-8-5-9-13-17)26-21-23-18(15-25(20)21)16-10-6-4-7-11-16/h4-15,20,24H,1-3H3
Stored Murcko scaffold: n1c2SC(=CCn2cc1-c3ccccc3)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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.363; 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 · 3039000