Molecule card · MolClass #16258

3122779

3122779: 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: 16258
InChIKey: BGCWYPUBBXEEGR-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)n(n1)C2Nc5ccccc5(NC2N3CCN(CC3)S(=O)(=O)c4cccs4)
Standard InChI: InChI=1S/C21H22N6O2S2/c1-15-14-16(2)27(24-15)21-20(22-17-6-3-4-7-18(17)23-21)25-9-11-26(12-10-25)31(28,29)19-8-5-13-30-19/h3-8,13-14H,9-12H2,1-2H3
Stored Murcko scaffold: n1cccn1-c2nc3ccccc3nc2N4CCN(Sc5sccc5)CC4

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: 4; 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: 120.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.345; 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 · 3122779