Structure of molecule 14231

Molecule card · MolClass #14231

2142933

2142933: 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
14231
InChIKey
CFGFIYNRFZPDFW-QCOPDGHJSA-N
Canonical SMILES
COCCOC(=O)N3C(=O)C%10(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)N4CCN(CC4)c5ncccn5)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccc(O)cc9))
Standard InChI
InChI=1S/C54H48N6O9/c1-66-32-33-68-53(65)59-43-25-18-36(15-14-35-16-23-41(67-2)24-17-35)34-42(43)54(51(59)64)44(49(62)57-28-30-58(31-29-57)52-55-26-9-27-56-52)46-50(63)69-47(38-12-7-4-8-13-38)45(37-10-5-3-6-11-37)60(46)48(54)39-19-21-40(61)22-20-39/h3-13,16-27,34,44-48,61H,28-33H2,1-2H3/t44-,45-,46-,47+,48+,54-/m1/s1
Stored Murcko scaffold
C(#Cc1ccc2[N][CH]C3(c2c1)C([CH]N4CCN(c5ncccn5)CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C3c9ccccc9)c%10ccccc%10

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
924.996 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.349
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 · 2142933