Molecule card · MolClass #16767

1679688

1679688: 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: 16767
InChIKey: OSVPUNIFECUWFC-UHFFFAOYSA-N
Canonical SMILES: CCc2cc1c(ncnc1s2)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C19H22N4S/c1-2-16-12-17-18(20-14-21-19(17)24-16)23-10-8-22(9-11-23)13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3
Stored Murcko scaffold: n1cnc(c2ccsc12)N3CCN(Cc4ccccc4)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.282; 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 · 1679688