Structure of molecule 14297

Molecule card · MolClass #14297

2144793

2144793: 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
14297
InChIKey
FKDRDKDTAMTZNP-AHEYRSCFSA-N
Canonical SMILES
C=CCNC(=O)C7C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C67(C(=O)N(C(=O)OCCOC)c5ccccc56)
Standard InChI
InChI=1S/C42H41N3O9/c1-3-22-43-38(47)33-35-39(48)54-36(28-14-8-5-9-15-28)34(27-12-6-4-7-13-27)45(35)37(29-18-20-30(21-19-29)52-24-23-46)42(33)31-16-10-11-17-32(31)44(40(42)49)41(50)53-26-25-51-2/h3-21,33-37,46H,1,22-26H2,2H3,(H,43,47)/t33-,34-,35-,36+,37+,42-/m0/s1
Stored Murcko scaffold
[N]1[CH]C2(c3ccccc13)CC4[CH]OC(c5ccccc5)C(c6ccccc6)N4C2c7ccccc7

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.

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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
731.791 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.553
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 2144793