Structure of molecule 18538

Molecule card · MolClass #18538

2142197

2142197: 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
18538
InChIKey
OYUKJEIGQCKDQA-QUOHFICZSA-N
Canonical SMILES
COCCOC(=O)N3C(=O)C9(c2cc(C#CC1=CCCCC1)ccc23)(C(C(=O)NCC(O)c4ccccc4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI
InChI=1S/C55H53N3O10/c1-65-32-33-67-54(64)57-44-29-24-37(23-22-36-14-6-2-7-15-36)34-43(44)55(53(57)63)46(51(61)56-35-45(60)38-16-8-3-9-17-38)48-52(62)68-49(40-20-12-5-13-21-40)47(39-18-10-4-11-19-39)58(48)50(55)41-25-27-42(28-26-41)66-31-30-59/h3-5,8-14,16-21,24-29,34,45-50,59-60H,2,6-7,15,30-33,35H2,1H3,(H,56,61)/t45-,46+,47+,48+,49-,50-,55+/m0/s1
Stored Murcko scaffold
C(#CC1=CCCCC1)c2ccc3[N][CH]C4(c3c2)C([CH]NCCc5ccccc5)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C4c9ccccc9

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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
164.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
916.025 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.143
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 · 2142197