Molecule card · MolClass #18540

2143397

2143397: 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: 18540
InChIKey: UBRCIMXLPCTSQH-GONLKVCKSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1cc(ccc12)C#CC3(O)(CCCCCC3))(C(C(=O)NCC(O)c4ccccc4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C56H57N3O11/c1-67-33-34-69-54(65)58-44-26-21-37(27-30-55(66)28-13-2-3-14-29-55)35-43(44)56(53(58)64)46(51(62)57-36-45(61)38-15-7-4-8-16-38)48-52(63)70-49(40-19-11-6-12-20-40)47(39-17-9-5-10-18-39)59(48)50(56)41-22-24-42(25-23-41)68-32-31-60/h4-12,15-26,35,45-50,60-61,66H,2-3,13-14,28-29,31-34,36H2,1H3,(H,57,62)/t45-,46-,47-,48-,49+,50+,56-/m0/s1
Stored Murcko scaffold: C(#CC1CCCCCC1)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.

2144037#18539
2142117#18541

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 948.067 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.041; 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 · 2143397