Molecule card · MolClass #16413

1417927

1417927: 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: 16413
InChIKey: FHBBTZVGEZQWLL-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3C4C(C(C)(C)N(C(=O)c1cccs1)c3(cc2(C)))SSC4=S
Standard InChI: InChI=1S/C19H17NOS4/c1-10-8-12-13(9-11(10)2)20(17(21)14-6-5-7-23-14)19(3,4)16-15(12)18(22)25-24-16/h5-9H,1-4H3
Stored Murcko scaffold: S1SC2=C([CH]1)c3ccccc3N([CH]c4sccc4)C2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.697; 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 · 1417927