Structure of molecule 14440

Molecule card · MolClass #14440

3188124

3188124: 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
14440
InChIKey
ZRBBSEKXFOUGLN-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)CCOC(=O)C2=CC(=CC(C1CC1)N(C=C2(C(=O)OCCS(C)(=O)=O))Cc4c(c3ccccc3s4)Cl)c5ccc(CO)cc5
Standard InChI
InChI=1S/C34H36ClNO9S3/c1-47(40,41)15-13-44-33(38)27-17-25(23-9-7-22(21-37)8-10-23)18-29(24-11-12-24)36(19-28(27)34(39)45-14-16-48(2,42)43)20-31-32(35)26-5-3-4-6-30(26)46-31/h3-10,17-19,24,29,37H,11-16,20-21H2,1-2H3
Stored Murcko scaffold
s1c2ccccc2cc1CN3C=CC=CC(=CC3C4CC4)c5ccccc5

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
15
CDK 2.12 · 2026-08-19
Topological polar surface area
189.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
734.303 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.47
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 · 3188124