Molecule card · MolClass #16208

3124308

3124308: 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: 16208
InChIKey: XNTINKHVJZDNKD-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c2nnc(o2)C3CCN(CC3)S(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C21H23N3O3S/c1-16-6-5-9-19(14-16)21-23-22-20(27-21)18-10-12-24(13-11-18)28(25,26)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
Stored Murcko scaffold: n1nc(oc1-c2ccccc2)C3CCN(SCc4ccccc4)CC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.888; 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 · 3124308