Structure of molecule 14242

Molecule card · MolClass #14242

2143285

2143285: 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
14242
InChIKey
NLLZUHYJNVFBGV-HTWKETGVSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C7(c1cc(C#CCNC(N)=O)ccc12)(C(C(N)=O)C5C(=O)OC(c3ccccc3)C(c4ccccc4)N5C7(c6ccc(cc6)OCCO))
Standard InChI
InChI=1S/C43H41N5O10/c1-55-23-24-57-42(54)47-32-19-14-26(9-8-20-46-41(45)53)25-31(32)43(40(47)52)33(38(44)50)35-39(51)58-36(28-12-6-3-7-13-28)34(27-10-4-2-5-11-27)48(35)37(43)29-15-17-30(18-16-29)56-22-21-49/h2-7,10-19,25,33-37,49H,20-24H2,1H3,(H2,44,50)(H3,45,46,53)/t33-,34-,35-,36+,37+,43-/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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
213.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
787.815 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.6
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 · 2143285