Molecule card · MolClass #15118

3027613

3027613: 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: 15118
InChIKey: SPODCTLZDYVYEN-UHFFFAOYSA-N
Canonical SMILES: CCc4nnc(Cn2nnc1c(O)nc(nc12)C(=O)Nc3ccc(C)cc3)s4
Standard InChI: InChI=1S/C17H16N8O2S/c1-3-11-21-22-12(28-11)8-25-15-13(23-24-25)16(26)20-14(19-15)17(27)18-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,18,27)(H,19,20,26)
Stored Murcko scaffold: n1nc(sc1)Cn2nnc3cnc(nc32)[CH]Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.485; 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 · 3027613