Molecule card · MolClass #15018

3034685

3034685: 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: 15018
InChIKey: YCTVCUNHDBBUHT-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CSc2nncn3c4ccsc4(cc23)
Standard InChI: InChI=1S/C15H11N3S2/c1-2-4-11(5-3-1)9-20-15-13-8-14-12(6-7-19-14)18(13)10-16-17-15/h1-8,10H,9H2
Stored Murcko scaffold: n1nc(SCc2ccccc2)c3cc4sccc4n3c1

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: 83.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.837; 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 · 3034685