Molecule card · MolClass #16163

1741058

1741058: 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: 16163
InChIKey: OREQBSAEMUMLFL-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c1CCCc1sc4(NC(=O)C3C2C=CC(C2)C3(C(=O)O))
Standard InChI: InChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)
Stored Murcko scaffold: s1c(cc2c1CCC2)N[CH]C3CC4C=CC3C4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.777; 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 · 1741058