Molecule card · MolClass #16985

2061168

2061168: 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: 16985
InChIKey: OJTXXIZUOCLOAX-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCCO1)c2cn(nc2c3cccs3)c4ccccc4
Standard InChI: InChI=1S/C19H19N3O2S/c23-19(20-12-15-8-4-10-24-15)16-13-22(14-6-2-1-3-7-14)21-18(16)17-9-5-11-25-17/h1-3,5-7,9,11,13,15H,4,8,10,12H2,(H,20,23)
Stored Murcko scaffold: n1c(-c2sccc2)c([CH]NCC3OCCC3)cn1-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: 3; 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: 84.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.713; 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 · 2061168