Molecule card · MolClass #2448

64216-20-2

64216-20-2: 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: 2448
InChIKey: CKXZFOQIXWVUJC-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(c2nc1ccccc1s2)S)NC(c4nc3ccccc3s4)S
Standard InChI: InChI=1S/C17H14N4OS4/c22-17(20-13(23)15-18-9-5-1-3-7-11(9)25-15)21-14(24)16-19-10-6-2-4-8-12(10)26-16/h1-8,13-14,23-24H,(H2,20,21,22)
Stored Murcko scaffold: n1c(sc2ccccc12)CN[CH]NCc3nc4ccccc4s3

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: 5; 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: 200.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.688; 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.

Toxicity Benchmark
Dataset #5 · 64216-20-2