Molecule card · MolClass #15113

3032386

3032386: 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: 15113
InChIKey: RYPQEOILMYLICS-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)OC)Sc2ccc3nnc(c1ccccc1)n3(n2)
Standard InChI: InChI=1S/C16H16N4O2S/c1-3-12(16(21)22-2)23-14-10-9-13-17-18-15(20(13)19-14)11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3ncccc13

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.

14718759#28509
4241246#33329

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: 94.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.428; 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 · 3032386