Molecule card · MolClass #17658

1696376

1696376: 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: 17658
InChIKey: CGIFCPGGCIKYJJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=C(C)NC=1c4ccccc4(C(=O)C=1C3(c2cccs2))
Standard InChI: InChI=1S/C19H15NO3S/c1-10-14(19(22)23-2)15(13-8-5-9-24-13)16-17(20-10)11-6-3-4-7-12(11)18(16)21/h3-9,15,20H,1-2H3
Stored Murcko scaffold: s1cccc1C2C=CNC=3c4ccccc4[CH]C32

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.757; 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 · 1696376