Molecule card · MolClass #16717

1474197

1474197: 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: 16717
InChIKey: NSKTVFUKENAYFD-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Oc1cc2OC(CC)C(C(=O)c2(cc1(CC)))c3nc(C)cs3
Standard InChI: InChI=1S/C20H21NO4S/c1-5-12-8-13-16(9-15(12)25-17(22)7-3)24-14(6-2)18(19(13)23)20-21-11(4)10-26-20/h8-10H,5-7H2,1-4H3
Stored Murcko scaffold: n1ccsc1C2=COc3ccccc3[CH]2

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.

2188-2685#24508
7976621#30040
22415958#44142
856813#46030
24798174#46820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.759; 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 · 1474197