Molecule card · MolClass #18201

1415953

1415953: 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: 18201
InChIKey: PJXLMUYPSOBUNO-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)C2Cc3ccc(cc3(OC2(=O)))OCc4c(F)cccc4Cl
Standard InChI: InChI=1S/C20H13ClFNO3S/c1-11-10-27-19(23-11)14-7-12-5-6-13(8-18(12)26-20(14)24)25-9-15-16(21)3-2-4-17(15)22/h2-8,10H,9H2,1H3
Stored Murcko scaffold: n1ccsc1C=2[CH]Oc3cc(OCc4ccccc4)ccc3C2

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.84 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.546; 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 · 1415953