Molecule card · MolClass #14316

3187124

3187124: 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: 14316
InChIKey: XHHLDPQVXDOSPG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=CC(=CC(c1cccs1)N(Cc2cccc(c2)OC(F)(F)F)C=C3(C(=O)OC))c4ccc(CO)cc4
Standard InChI: InChI=1S/C30H26F3NO6S/c1-38-28(36)24-14-22(21-10-8-19(18-35)9-11-21)15-26(27-7-4-12-41-27)34(17-25(24)29(37)39-2)16-20-5-3-6-23(13-20)40-30(31,32)33/h3-15,17,26,35H,16,18H2,1-2H3
Stored Murcko scaffold: s1cccc1C2C=C(C=CC=CN2Cc3ccccc3)c4ccccc4

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.

3188122#14438

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.826; 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 · 3187124