Molecule card · MolClass #14716

3120633

3120633: 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: 14716
InChIKey: RKWOBTCSSGRWAP-UHFFFAOYSA-N
Canonical SMILES: N#CCSc2ccc3nnc(C1CCNCC1)n3(n2)
Standard InChI: InChI=1S/C12H8N6S/c13-5-8-19-11-2-1-10-15-16-12(18(10)17-11)9-3-6-14-7-4-9/h1-4,6-7H,8H2
Stored Murcko scaffold: n1nc(-c2ccncc2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.315; 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 · 3120633