Molecule card · MolClass #17347

1987729

1987729: 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: 17347
InChIKey: ILWLNVBMFSNHNS-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(NS(=O)(=O)c1ccc2nc(C)sc2(c1))C(=O)N3CCn4c5ccccc5(nc34)
Standard InChI: InChI=1S/C23H25N5O3S2/c1-14(2)12-19(26-33(30,31)16-8-9-18-21(13-16)32-15(3)24-18)22(29)28-11-10-27-20-7-5-4-6-17(20)25-23(27)28/h4-9,13-14,19,26H,10-12H2,1-3H3
Stored Murcko scaffold: n1csc2cc(SNC[CH]N3c4nc5ccccc5n4CC3)ccc12

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.884; 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 · 1987729