Molecule card · MolClass #15358

1452257

1452257: 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: 15358
InChIKey: GFPGAJHYFKKBKQ-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(C4C(c1ccccc1N3(C(=O)CSc2nnc(N)s2))C(=S)SS4)
Standard InChI: InChI=1S/C16H14N4OS5/c1-16(2)12-11(13(22)26-25-12)8-5-3-4-6-9(8)20(16)10(21)7-23-15-19-18-14(17)24-15/h3-6H,7H2,1-2H3,(H2,17,18)
Stored Murcko scaffold: n1nc(sc1)SC[CH]N2c3ccccc3C=4[CH]SSC4C2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.11; 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 · 1452257