Molecule card · MolClass #15364

1977103

1977103: 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: 15364
InChIKey: HFHWPRHFZBZWHW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1n5nc2CS(=O)(=O)Cc2c5(NC(=O)c4c(C)onc4(c3ccccc3Cl))
Standard InChI: InChI=1S/C23H19ClN4O4S/c1-13-7-3-6-10-19(13)28-22(16-11-33(30,31)12-18(16)26-28)25-23(29)20-14(2)32-27-21(20)15-8-4-5-9-17(15)24/h3-10H,11-12H2,1-2H3,(H,25,29)
Stored Murcko scaffold: n1occ([CH]Nc2c3c(nn2-c4ccccc4)CSC3)c1-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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.941 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.963; 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 · 1977103