Molecule card · MolClass #15714

3035566

3035566: 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: 15714
InChIKey: IISXCSUTPHJKLX-UHFFFAOYSA-N
Canonical SMILES: O=C4CC(CN3c1ccccc1S(=O)(=O)N(c2ccc(cc2)Cl)C3(=O))NC5CCCCN45
Standard InChI: InChI=1S/C22H15ClN4O4S/c23-15-8-10-17(11-9-15)27-22(29)26(18-5-1-2-6-19(18)32(27,30)31)14-16-13-21(28)25-12-4-3-7-20(25)24-16/h1-13H,14H2
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=C1CN3[CH]N(Sc4ccccc43)c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.899 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.94; 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 · 3035566