Structure of molecule 14130

Molecule card · MolClass #14130

2141218

2141218: 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
14130
InChIKey
UWJNEXMFWQHPDA-AKLGMDLCSA-N
Canonical SMILES
OCCOc1ccc(cc1)C7N8C(c2ccccc2)C(OC(=O)C8(C(C(=O)N3CCCCCCC3)C67(C(=O)Nc5ccc(C#CC4=CCCCC4)cc56)))c9ccccc9
Standard InChI
InChI=1S/C50H51N3O6/c54-31-32-58-39-26-24-38(25-27-39)46-50(40-33-35(23-28-41(40)51-49(50)57)22-21-34-15-7-4-8-16-34)42(47(55)52-29-13-2-1-3-14-30-52)44-48(56)59-45(37-19-11-6-12-20-37)43(53(44)46)36-17-9-5-10-18-36/h5-6,9-12,15,17-20,23-28,33,42-46,54H,1-4,7-8,13-14,16,29-32H2,(H,51,57)/t42-,43-,44-,45+,46+,50-/m1/s1
Stored Murcko scaffold
C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)C([CH]N5CCCCCCC5)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C4c9ccccc9

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
108.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
789.958 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.979
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 · 2141218