Molecule card · MolClass #17131

3118562

3118562: 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: 17131
InChIKey: JOCNSNTWECFNSO-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)NN2C(=O)c3ccccc3(NC12(CCCCC1))
Standard InChI: InChI=1S/C14H19N3O3S/c1-21(19,20)16-17-13(18)11-7-3-4-8-12(11)15-14(17)9-5-2-6-10-14/h3-4,7-8,15-16H,2,5-6,9-10H2,1H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC13CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.494; 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 · 3118562