Molecule card · MolClass #17646

3121130

3121130: 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: 17646
InChIKey: WBSLUKYKEFJOCN-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc1nnc(o1)c2ccco2)N4CCCc3ccccc34
Standard InChI: InChI=1S/C17H15N3O3S/c21-15(20-9-3-6-12-5-1-2-7-13(12)20)11-24-17-19-18-16(23-17)14-8-4-10-22-14/h1-2,4-5,7-8,10H,3,6,9,11H2
Stored Murcko scaffold: n1nc(oc1SC[CH]N2c3ccccc3CCC2)-c4occc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.638; 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 · 3121130