Molecule card · MolClass #16623

1908396

1908396: 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: 16623
InChIKey: SQVRRBQKPVFIEJ-VMPITWQZSA-N
Canonical SMILES: COc1ccc(cc1)c2cnc3nc(nn3(c2(N)))SCC=Cc4ccccc4
Standard InChI: InChI=1S/C21H19N5OS/c1-27-17-11-9-16(10-12-17)18-14-23-20-24-21(25-26(20)19(18)22)28-13-5-8-15-6-3-2-4-7-15/h2-12,14H,13,22H2,1H3/b8-5+
Stored Murcko scaffold: n1cc(cn2nc(nc12)SCC=Cc3ccccc3)-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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.926; 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 · 1908396