Structure of molecule 13961

Molecule card · MolClass #13961

3187447

3187447: 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
13961
InChIKey
FKPHRNWQOOCRBT-IGKIAQTJSA-N
Canonical SMILES
[N-]=[N+]=Nc1ccccc1C3OC(=NC3(CCS(=O)(=O)c2ccccc2)(C(=O)O))c4ccc(cc4)OCCCO
Standard InChI
InChI=1S/C27H26N4O7S/c28-31-30-23-10-5-4-9-22(23)24-27(26(33)34,15-18-39(35,36)21-7-2-1-3-8-21)29-25(38-24)19-11-13-20(14-12-19)37-17-6-16-32/h1-5,7-14,24,32H,6,15-18H2,(H,33,34)/t24-,27-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1CCSc3ccccc3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
143.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
550.585 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.345
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 · 3187447