Structure of molecule 13958

Molecule card · MolClass #13958

3187384

3187384: 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
13958
InChIKey
TUMOXMGXYVOGDH-YYFXGUOYSA-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-/m1/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.

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 Ų
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 · 3187384