Structure of molecule 14254

Molecule card · MolClass #14254

2143405

2143405: 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
14254
InChIKey
OJPBADMDCZJDOS-ZIOZGJSESA-N
Canonical SMILES
COCCOC(=O)N3c2ccc(C#CC1(O)(CCCCCC1))cc2C8(C3(=O))(C(C(N)=O)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI
InChI=1S/C48H49N3O10/c1-58-28-29-60-46(56)50-37-21-16-31(22-25-47(57)23-10-2-3-11-24-47)30-36(37)48(45(50)55)38(43(49)53)40-44(54)61-41(33-14-8-5-9-15-33)39(32-12-6-4-7-13-32)51(40)42(48)34-17-19-35(20-18-34)59-27-26-52/h4-9,12-21,30,38-42,52,57H,2-3,10-11,23-24,26-29H2,1H3,(H2,49,53)/t38-,39-,40-,41+,42+,48-/m0/s1
Stored Murcko scaffold
C(#CC1CCCCCC1)c2ccc3[N][CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
178.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
827.919 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.419
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 · 2143405