Molecule card · MolClass #17691

1980404

1980404: 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: 17691
InChIKey: VFDMUPAQZNTOFY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CSc1ccc3c4ccccc4(C(=O)c2cccc1c23)
Standard InChI: InChI=1S/C20H14O3S/c1-23-18(21)11-24-17-10-9-13-12-5-2-3-6-14(12)20(22)16-8-4-7-15(17)19(13)16/h2-10H,11H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)cc3cccc4cccc2c43

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.

3688-79-7#3021
16306-16-4#3279
69658-13-5#3427
82-05-3#3792
69658-14-6#6045
69658-17-9#7442
226105#11186
17510461#28526

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 68.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.94; 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 · 1980404