Molecule card · MolClass #16178

3034261

3034261: 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: 16178
InChIKey: GUAFGBLGCJPUEV-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CSc4nc2CCNCc2n4(CC(=O)N3CCCC3)
Standard InChI: InChI=1S/C20H22N4OS/c1-15-5-4-6-16(11-15)14-26-20-22-17-7-8-21-12-18(17)24(20)13-19(25)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)C[CH]N4CCCC4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.672; 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 · 3034261