Molecule card · MolClass #15388

3125259

3125259: 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: 15388
InChIKey: ACKJPGXHJVXHBV-UHFFFAOYSA-N
Canonical SMILES: CCCSc1ncc(c(n1)C(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)Cl
Standard InChI: InChI=1S/C17H21ClN4O3S2/c1-5-6-26-16-19-7-11(18)12(21-16)14(23)22-17-20-10(4)13(27-17)15(24)25-8-9(2)3/h7,9H,5-6,8H2,1-4H3,(H,20,22,23)
Stored Murcko scaffold: n1cnc(cc1)[CH]Nc2nccs2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.959 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.405; 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 · 3125259