Molecule card · MolClass #16595

1972638

1972638: 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: 16595
InChIKey: XDWSUKZSNIETJV-PFONDFGASA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N=C4NC(=O)C(=C3C(=O)Nc2ccc(cc23)[N+](=O)[O-])S4
Standard InChI: InChI=1S/C18H12N4O7S2/c1-29-10-3-5-11(6-4-10)31(27,28)21-18-20-17(24)15(30-18)14-12-8-9(22(25)26)2-7-13(12)19-16(14)23/h2-8H,1H3,(H,19,23)(H,20,21,24)/b15-14-
Stored Murcko scaffold: N(Sc1ccccc1)=C2SC([CH]N2)=C3[CH]Nc4ccccc43

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.424; 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 · 1972638