Molecule card · MolClass #16381

1926679

1926679: 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: 16381
InChIKey: KGTAFXKBQLSUQB-UHFFFAOYSA-N
Canonical SMILES: CC3C(c1ccccc1)=[N+]([O-])C(C)(c2cccs2)N3(O)
Standard InChI: InChI=1S/C15H16N2O2S/c1-11-14(12-7-4-3-5-8-12)17(19)15(2,16(11)18)13-9-6-10-20-13/h3-11,18H,1-2H3
Stored Murcko scaffold: s1cccc1C2NCC(=[NH+]2)c3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.941; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1926679