Structure of molecule 14434

Molecule card · MolClass #14434

3070656

3070656: 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
14434
InChIKey
DBGWLNIDQRKYPF-UHFFFAOYSA-N
Canonical SMILES
CN2C=C(C(=O)OCCS(C)(=O)=O)C(=CC(CCCO)=CC2(c1cccs1))C(=O)OCCS(C)(=O)=O
Standard InChI
InChI=1S/C23H31NO9S3/c1-24-16-19(23(27)33-10-13-36(3,30)31)18(22(26)32-9-12-35(2,28)29)14-17(6-4-8-25)15-20(24)21-7-5-11-34-21/h5,7,11,14-16,20,25H,4,6,8-10,12-13H2,1-3H3
Stored Murcko scaffold
s1cccc1C2C=CC=CC=CN2

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
189.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
561.693 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.192
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 · 3070656