Structure of molecule 14296

Molecule card · MolClass #14296

2144781

2144781: 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
14296
InChIKey
PLBGNYKTZNHJJH-SGVIQGOHSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C9(c1ccccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(O)cc8))
Standard InChI
InChI=1S/C45H42N6O8/c1-57-27-28-58-44(56)50-34-16-9-8-15-33(34)45(42(50)55)35(40(53)48-23-25-49(26-24-48)43-46-21-10-22-47-43)37-41(54)59-38(30-13-6-3-7-14-30)36(29-11-4-2-5-12-29)51(37)39(45)31-17-19-32(52)20-18-31/h2-22,35-39,52H,23-28H2,1H3/t35-,36-,37-,38+,39+,45-/m1/s1
Stored Murcko scaffold
n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH][N]c9ccccc98)CC2

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
154.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
794.852 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.834
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 · 2144781