Molecule card · MolClass #16107

3042607

3042607: 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: 16107
InChIKey: UBJPFOQIBPUPJF-UHFFFAOYSA-N
Canonical SMILES: CN2CC(NC(=O)NCCc1ccsc1)c3ccccc3(C2(=O))
Standard InChI: InChI=1S/C17H17N3O2S/c1-20-10-15(13-4-2-3-5-14(13)16(20)21)19-17(22)18-8-6-12-7-9-23-11-12/h2-5,7,9-11H,6,8H2,1H3,(H2,18,19,22)
Stored Murcko scaffold: s1ccc(c1)CCN[CH]NC2=CN[CH]c3ccccc32

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: 5; 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: 86.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.165; 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 · 3042607