Structure of molecule 13911

Molecule card · MolClass #13911

3068314

3068314: 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
13911
InChIKey
IUOQNOXGKFEVNA-FHPVIJFVSA-N
Canonical SMILES
OCCCOc1ccc(cc1)C5=NC6(CCS(=O)(=O)c2ccccc2)(C(=O)N(CCS(=O)(=O)c3ccccc3)c4ccccc4C6(O5))
Standard InChI
InChI=1S/C35H34N2O8S2/c38-22-9-23-44-27-18-16-26(17-19-27)33-36-35(20-24-46(40,41)28-10-3-1-4-11-28)32(45-33)30-14-7-8-15-31(30)37(34(35)39)21-25-47(42,43)29-12-5-2-6-13-29/h1-8,10-19,32,38H,9,20-25H2/t32-,35-/m1/s1
Stored Murcko scaffold
N1=C(OC2c3ccccc3N([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
674.787 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.041
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 · 3068314