Molecule card · MolClass #16051

1987777

1987777: 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: 16051
InChIKey: BIETYWMDQVCHLC-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4OC(=O)c2cc(C(=O)NC1CC1)sc2c4(c3)
Standard InChI: InChI=1S/C16H13NO3S/c1-8-2-5-12-10(6-8)14-11(16(19)20-12)7-13(21-14)15(18)17-9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,17,18)
Stored Murcko scaffold: O1[CH]c2cc(sc2-c3ccccc13)[CH]NC4CC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.521; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1987777