Molecule card · MolClass #14439

3188123

3188123: 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: 14439
InChIKey: YOTDBFRDNVJMGS-UHFFFAOYSA-N
Canonical SMILES: CN2C=C(C(=O)OCCS(C)(=O)=O)C(=CC(=CC2(c1cccs1))c3ccc(CO)cc3)C(=O)OCCS(C)(=O)=O
Standard InChI: InChI=1S/C27H31NO9S3/c1-28-17-23(27(31)37-11-14-40(3,34)35)22(26(30)36-10-13-39(2,32)33)15-21(16-24(28)25-5-4-12-38-25)20-8-6-19(18-29)7-9-20/h4-9,12,15-17,24,29H,10-11,13-14,18H2,1-3H3
Stored Murcko scaffold: s1cccc1C2C=C(C=CC=CN2)c3ccccc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.579; 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 · 3188123