Molecule card · MolClass #15479

1921843

1921843: 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: 15479
InChIKey: ARJBIGMEERVDEY-UHFFFAOYSA-N
Canonical SMILES: CC1CC(Nc2ccccc12)Sc4nnnn4(c3ccccc3)
Standard InChI: InChI=1S/C17H13N5S/c1-12-11-16(18-15-10-6-5-9-14(12)15)23-17-19-20-21-22(17)13-7-3-2-4-8-13/h2-11H,1H3
Stored Murcko scaffold: n1nc(Sc2nc3ccccc3cc2)n(n1)-c4ccccc4

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: 319.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.807; 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 · 1921843