Structure of molecule 14437

Molecule card · MolClass #14437

3188120

3188120: 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
14437
InChIKey
XMHABMPAWDVXGB-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)CCOC(=O)C3=CC(CCCO)=CC(c1cccs1)N(Cc2cccc(c2)OC(F)(F)F)C=C3(C(=O)OCCS(C)(=O)=O)
Standard InChI
InChI=1S/C30H34F3NO10S3/c1-46(38,39)14-11-42-28(36)24-17-21(7-4-10-35)18-26(27-9-5-13-45-27)34(20-25(24)29(37)43-12-15-47(2,40)41)19-22-6-3-8-23(16-22)44-30(31,32)33/h3,5-6,8-9,13,16-18,20,26,35H,4,7,10-12,14-15,19H2,1-2H3
Stored Murcko scaffold
s1cccc1C2C=CC=CC=CN2Cc3ccccc3

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
18
CDK 2.12 · 2026-08-19
Topological polar surface area
198.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
721.786 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.069
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 · 3188120