Molecule card · MolClass #17610

1916870

1916870: 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: 17610
InChIKey: FFEBISFUWNWSMA-KHPPLWFESA-N
Canonical SMILES: NC(=O)CC(C(=O)O)N3C(=O)C(=C2C(=O)Nc1ccccc12)SC3=S
Standard InChI: InChI=1S/C15H11N3O5S2/c16-9(19)5-8(14(22)23)18-13(21)11(25-15(18)24)10-6-3-1-2-4-7(6)17-12(10)20/h1-4,8H,5H2,(H2,16,19)(H,17,20)(H,22,23)/b11-10-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2[CH]Nc3ccccc32

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.

1913449#12556
1926691#16994

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.138; 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 · 1916870