Molecule card · MolClass #15636

3042349

3042349: 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: 15636
InChIKey: KUAUJIKRQSGQLH-UHFFFAOYSA-N
Canonical SMILES: CCCn1c(nnc1SCc2nc(no2)c3ccc(cc3)OC)C4CCNCC4
Standard InChI: InChI=1S/C20H20N6O2S/c1-3-12-26-19(15-8-10-21-11-9-15)23-24-20(26)29-13-17-22-18(25-28-17)14-4-6-16(27-2)7-5-14/h4-11H,3,12-13H2,1-2H3
Stored Murcko scaffold: n1nc([nH]c1SCc2nc(no2)-c3ccccc3)-c4ccncc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.492; 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 · 3042349