Molecule card · MolClass #16100

1872415

1872415: 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: 16100
InChIKey: KRSYZGRMQHIGHC-WYMLVPIESA-N
Canonical SMILES: CC(=Cc2nc(Nc1ccccc1)sn2)NCc3ccccc3
Standard InChI: InChI=1S/C18H18N4S/c1-14(19-13-15-8-4-2-5-9-15)12-17-21-18(23-22-17)20-16-10-6-3-7-11-16/h2-12,19H,13H2,1H3,(H,20,21,22)/b14-12+
Stored Murcko scaffold: n1sc(nc1C=CNCc2ccccc2)Nc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.894; 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 · 1872415