Molecule card · MolClass #18388

1975825

1975825: 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: 18388
InChIKey: XHGZSHIOOZBRLM-ATVHPVEESA-N
Canonical SMILES: Cc1ccc(cc1)N4C(=O)NC(=O)C(=CNc2ccc(cc2)S(=O)(=O)Nc3nccs3)C4(=O)
Standard InChI: InChI=1S/C21H17N5O5S2/c1-13-2-6-15(7-3-13)26-19(28)17(18(27)24-21(26)29)12-23-14-4-8-16(9-5-14)33(30,31)25-20-22-10-11-32-20/h2-12,23H,1H3,(H,22,25)(H,24,27,29)/b17-12-
Stored Murcko scaffold: n1ccsc1NSc2ccc(cc2)NC=C3[CH]N[CH]N([CH]3)c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.389; 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 · 1975825