Molecule card · MolClass #14560

3574015

3574015: 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: 14560
InChIKey: BLIRSQLCLVKFGR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cnc(o2)c3cccnc3SC
Standard InChI: InChI=1S/C16H14N2O2S/c1-19-12-7-5-11(6-8-12)14-10-18-15(20-14)13-4-3-9-17-16(13)21-2/h3-10H,1-2H3
Stored Murcko scaffold: n1cccc(c1)-c2ncc(o2)-c3ccccc3

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.

3573938#14551
3574019#14561
3574027#14563
3574043#14566

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.252; 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 · 3574015