Molecule card · MolClass #17661

2063099

2063099: 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: 17661
InChIKey: DBKIMUWMAPNIIP-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nc(cs1)c2ccc3CCCCc3(c2))C4CCCNC4
Standard InChI: InChI=1S/C19H17N3OS/c23-18(16-6-3-9-20-11-16)22-19-21-17(12-24-19)15-8-7-13-4-1-2-5-14(13)10-15/h3,6-12H,1-2,4-5H2,(H,21,22,23)
Stored Murcko scaffold: n1cccc(c1)[CH]Nc2nc(cs2)-c3ccc4c(c3)CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.345; 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.

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 · 2063099