Molecule card · MolClass #16450

1682080

1682080: 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: 16450
InChIKey: MHNABORHUHEZDQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c1CCCCc1sc4(NC(=O)C2COc3ccccc3(O2))
Standard InChI: InChI=1S/C19H19NO5S/c1-23-19(22)16-11-6-2-5-9-15(11)26-18(16)20-17(21)14-10-24-12-7-3-4-8-13(12)25-14/h3-4,7-8,14H,2,5-6,9-10H2,1H3,(H,20,21)
Stored Murcko scaffold: O1c2ccccc2OC([CH]Nc3sc4c(c3)CCCC4)C1

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.449; 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 · 1682080