Structure of molecule 14276

Molecule card · MolClass #14276

2142825

2142825: 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
14276
InChIKey
QILCTUJAJVWPGH-MUHOADMWSA-N
Canonical SMILES
C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccccc4(OCCO))C78(C(=O)N(C(=O)OCCOC)c6ccc(C#CC5=CCCCC5)cc67)
Standard InChI
InChI=1S/C50H49N3O9/c1-3-27-51-46(55)41-43-47(56)62-44(36-19-11-6-12-20-36)42(35-17-9-5-10-18-35)53(43)45(37-21-13-14-22-40(37)60-29-28-54)50(41)38-32-34(24-23-33-15-7-4-8-16-33)25-26-39(38)52(48(50)57)49(58)61-31-30-59-2/h3,5-6,9-15,17-22,25-26,32,41-45,54H,1,4,7-8,16,27-31H2,2H3,(H,51,55)/t41-,42-,43-,44+,45+,50-/m1/s1
Stored Murcko scaffold
C(#CC1=CCCCC1)c2ccc3[N][CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
143.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
835.941 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.654
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 · 2142825