Molecule card · MolClass #18028

3123332

3123332: 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: 18028
InChIKey: FSFDWQKGHUFECC-UHFFFAOYSA-N
Canonical SMILES: CCCNc1nc(nnc1(C))SCc2ccc(cc2)Cl
Standard InChI: InChI=1S/C14H17ClN4S/c1-3-8-16-13-10(2)18-19-14(17-13)20-9-11-4-6-12(15)7-5-11/h4-7H,3,8-9H2,1-2H3,(H,16,17,19)
Stored Murcko scaffold: n1nc(ncc1)SCc2ccccc2

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.

24816412#36621
24788337#37461
17514739#37545
17514955#37592
24834533#38293
24821617#45621

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.831 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.823; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3123332