Molecule card · MolClass #13957

3187383

3187383: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13957
InChIKey: TUMOXMGXYVOGDH-JUKUECOXSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C5=NC6(CCS(=O)(=O)c2ccccc2)(C(=O)N(CCS(=O)(=O)c3ccccc3)Cc4ccccc4C6(O5))
Standard InChI: InChI=1S/C36H36N2O8S2/c39-22-9-23-45-29-18-16-27(17-19-29)34-37-36(20-24-47(41,42)30-11-3-1-4-12-30)33(46-34)32-15-8-7-10-28(32)26-38(35(36)40)21-25-48(43,44)31-13-5-2-6-14-31/h1-8,10-19,33,39H,9,20-26H2/t33-,36-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12CCSc4ccccc4)CCSc5ccccc5)c6ccccc6

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.

3187384#13958

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 156.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 688.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.185; 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 · 3187383