Structure of molecule 14214

Molecule card · MolClass #14214

2142653

2142653: 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
14214
InChIKey
BLSKTCLRRBLMIG-XDWJUNQNSA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C9(c1cc(C#CCNC(N)=O)ccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI
InChI=1S/C51H50N8O10/c1-66-30-31-68-50(65)58-38-20-19-33(12-10-21-53-48(52)64)32-37(38)51(47(58)63)40(45(61)56-24-26-57(27-25-56)49-54-22-11-23-55-49)42-46(62)69-43(35-15-6-3-7-16-35)41(34-13-4-2-5-14-34)59(42)44(51)36-17-8-9-18-39(36)67-29-28-60/h2-9,11,13-20,22-23,32,40-44,60H,21,24-31H2,1H3,(H3,52,53,64)/t40-,41-,42-,43+,44+,51-/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
17
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
219.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
934.992 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.626
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 · 2142653