Structure of molecule 14223

Molecule card · MolClass #14223

2142773

2142773: 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
14223
InChIKey
KQQGJOBQYOGKMW-GWFSBVDASA-N
Canonical SMILES
COCCOC(=O)N2C(=O)C%10(c1cc(ccc12)C#CC3(O)(CCCCCC3))(C(C(=O)N4CCN(CC4)c5ncccn5)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccccc9(OCCO)))
Standard InChI
InChI=1S/C56H58N6O10/c1-69-35-36-71-54(67)61-43-22-21-38(23-26-55(68)24-12-2-3-13-25-55)37-42(43)56(52(61)66)45(50(64)59-29-31-60(32-30-59)53-57-27-14-28-58-53)47-51(65)72-48(40-17-8-5-9-18-40)46(39-15-6-4-7-16-39)62(47)49(56)41-19-10-11-20-44(41)70-34-33-63/h4-11,14-22,27-28,37,45-49,63,68H,2-3,12-13,24-25,29-36H2,1H3/t45-,46-,47-,48+,49+,56-/m1/s1
Stored Murcko scaffold
C(#CC1CCCCCC1)c2ccc3[N][CH]C4(c3c2)C([CH]N5CCN(c6ncccn6)CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
184.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
975.096 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.445
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 · 2142773