Molecule card · MolClass #18241

1354410

1354410: 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: 18241
InChIKey: ZEJUZZPALCRFLB-UHFFFAOYSA-N
Canonical SMILES: CCN3C(=O)c1cccc2c(ccc3(c12))S(=O)(=O)NC4CCC(C)CN4
Standard InChI: InChI=1S/C19H17N3O3S/c1-3-22-15-8-9-16(13-5-4-6-14(18(13)15)19(22)23)26(24,25)21-17-10-7-12(2)11-20-17/h4-11H,3H2,1-2H3,(H,20,21)
Stored Murcko scaffold: n1ccccc1NSc2ccc3[N][CH]c4cccc2c34

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.93; 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 · 1354410