Structure of molecule 14044

Molecule card · MolClass #14044

3068025

3068025: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
14044
InChIKey
GZQOOEWTKLBLQA-DITALETJSA-N
Canonical SMILES
OCCCOc1ccc(cc1)C5=NC6(Cc2ccccc2)(C(=O)N(Cc3ccccc3)c4ccccc4C6(O5))
Standard InChI
InChI=1S/C33H30N2O4/c36-20-9-21-38-27-18-16-26(17-19-27)31-34-33(22-24-10-3-1-4-11-24)30(39-31)28-14-7-8-15-29(28)35(32(33)37)23-25-12-5-2-6-13-25/h1-8,10-19,30,36H,9,20-23H2/t30-,33-/m0/s1
Stored Murcko scaffold
N1=C(OC2c3ccccc3N([CH]C12Cc4ccccc4)Cc5ccccc5)c6ccccc6

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
71.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
518.604 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.725
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 · 3068025