Structure of molecule 14341

Molecule card · MolClass #14341

3187311

3187311: 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
14341
InChIKey
QMFMGRNHDBYHTE-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C4=CC(CCCO)=CC(c1ccc(cc1)CN2CCCC2)N(Cc3cccc(c3)OC(F)(F)F)C=C4(C(=O)OC)
Standard InChI
InChI=1S/C33H37F3N2O6/c1-42-31(40)28-18-24(8-6-16-39)19-30(26-12-10-23(11-13-26)20-37-14-3-4-15-37)38(22-29(28)32(41)43-2)21-25-7-5-9-27(17-25)44-33(34,35)36/h5,7,9-13,17-19,22,30,39H,3-4,6,8,14-16,20-21H2,1-2H3
Stored Murcko scaffold
C1=CC=CC(c2ccc(cc2)CN3CCCC3)N(C=C1)Cc4ccccc4

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
7
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
88.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
614.653 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.634
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 · 3187311