Molecule card · MolClass #18120

1973700

1973700: 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: 18120
InChIKey: FRHLJSJWPQBAME-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(N)OC=1CC(CC(=O)C=1C3(c2ccsc2))c4ccccc4
Standard InChI: InChI=1S/C22H21NO4S/c1-2-26-22(25)20-18(14-8-9-28-12-14)19-16(24)10-15(11-17(19)27-21(20)23)13-6-4-3-5-7-13/h3-9,12,15,18H,2,10-11,23H2,1H3
Stored Murcko scaffold: O1C=CC(c2cscc2)C=3[CH]CC(c4ccccc4)CC13

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: 5; 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: 106.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.168; 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 · 1973700