Molecule card · MolClass #17591

2067656

2067656: 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: 17591
InChIKey: WMUORKDYODWSLK-UKTHLTGXSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)CCN3C(=O)C(=Cc2ccccc2(F))SC3=S
Standard InChI: InChI=1S/C17H14FN3O3S2/c1-10-8-14(20-24-10)19-15(22)6-7-21-16(23)13(26-17(21)25)9-11-4-2-3-5-12(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,20,22)/b13-9+
Stored Murcko scaffold: n1occc1N[CH]CCN2[CH]SC(=Cc3ccccc3)[CH]2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.812; 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 · 2067656