Molecule card · MolClass #18528

2144017

2144017: 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: 18528
InChIKey: GEBYLAMSIOVING-SFFPDWBNSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1cc(C#CCC(C(=O)OC)C(=O)OC)ccc12)(C(C(=O)N3CCc4cc(OC)c(cc4(C3))OC)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI: InChI=1S/C58H57N3O15/c1-69-29-30-75-57(68)60-43-24-23-35(15-14-21-41(53(64)72-4)54(65)73-5)31-42(43)58(56(60)67)47(52(63)59-26-25-38-32-45(70-2)46(71-3)33-39(38)34-59)49-55(66)76-50(37-18-10-7-11-19-37)48(36-16-8-6-9-17-36)61(49)51(58)40-20-12-13-22-44(40)74-28-27-62/h6-13,16-20,22-24,31-33,41,47-51,62H,21,25-30,34H2,1-5H3/t47-,48-,49-,50+,51+,58-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]N4Cc5ccccc5CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C2c9ccccc9

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.

2142057#14250
2144665#14290
2144825#14300

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1036.086 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.838; 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 · 2144017