Molecule card · MolClass #16941

1916405

1916405: 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: 16941
InChIKey: PFBOFCQINQFHFV-UHFFFAOYSA-N
Canonical SMILES: CC1CC(O)C(C(=O)O1)C=3CC(c2ccccc2)Sc4ccccc4(N=3)
Standard InChI: InChI=1S/C21H17NO3S/c1-13-11-17(23)20(21(24)25-13)16-12-19(14-7-3-2-4-8-14)26-18-10-6-5-9-15(18)22-16/h2-11,19,23H,12H2,1H3
Stored Murcko scaffold: N=1c2ccccc2SC(c3ccccc3)CC1C=4[CH]OC=CC4

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.

1913154#12545
1915812#12811
1918524#13183
1920923#13509

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.203; 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 · 1916405