Molecule card · MolClass #15027

2070292

2070292: 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: 15027
InChIKey: DZMZPSYKSBOBEN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)c2ccc(nn2)SC3CCCCN3
Standard InChI: InChI=1S/C14H13N5S/c1-10-9-11(2)19(18-10)12-6-7-14(17-16-12)20-13-5-3-4-8-15-13/h3-9H,1-2H3
Stored Murcko scaffold: n1nc(ccc1Sc2ncccc2)-n3nccc3

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: 0; 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: 81.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.237; 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 · 2070292