Molecule card · MolClass #18534

2142837

2142837: 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: 18534
InChIKey: NORWUCRESAWUKN-WZNAJSOCSA-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(c8ccccc8(OCCO)))
Standard InChI: InChI=1S/C55H53N3O10/c1-65-32-33-67-54(64)57-43-29-28-37(27-26-36-16-6-2-7-17-36)34-42(43)55(53(57)63)46(51(61)56-35-44(60)38-18-8-3-9-19-38)48-52(62)68-49(40-22-12-5-13-23-40)47(39-20-10-4-11-21-39)58(48)50(55)41-24-14-15-25-45(41)66-31-30-59/h3-5,8-16,18-25,28-29,34,44,46-50,59-60H,2,6-7,17,30-33,35H2,1H3,(H,56,61)/t44-,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.

2144117#18533
2143477#18537
2142197#18538

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 Å²; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2142837