Molecule card · MolClass #14250

2142057

2142057: 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: 14250
InChIKey: NCXRCEHPYUMLBJ-MEYHKHAOSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1cc(C#CCCO)ccc12)(C(C(=O)N3CCc4cc(OC)c(cc4(C3))OC)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C54H53N3O12/c1-64-28-29-68-53(63)56-42-22-17-34(12-10-11-25-58)30-41(42)54(52(56)62)45(50(60)55-24-23-38-31-43(65-2)44(66-3)32-39(38)33-55)47-51(61)69-48(36-15-8-5-9-16-36)46(35-13-6-4-7-14-35)57(47)49(54)37-18-20-40(21-19-37)67-27-26-59/h4-9,13-22,30-32,45-49,58-59H,11,23-29,33H2,1-3H3/t45-,46-,47-,48+,49+,54-/m1/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.

2144665#14290
2144825#14300
2144017#18528

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 936.014 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.205; 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 · 2142057