Molecule card · MolClass #14266

2143929

2143929: 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: 14266
InChIKey: OXUNFPCRPIEJHF-IGEPHXAOSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1cc(C#CCNC(N)=O)ccc12)(C(C(=O)Nc4nc3ccccc3s4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccccc8(OCCO)))
Standard InChI: InChI=1S/C50H44N6O10S/c1-63-27-28-65-49(62)55-36-23-22-30(13-12-24-52-47(51)61)29-34(36)50(46(55)60)39(44(58)54-48-53-35-19-9-11-21-38(35)67-48)41-45(59)66-42(32-16-6-3-7-17-32)40(31-14-4-2-5-15-31)56(41)43(50)33-18-8-10-20-37(33)64-26-25-57/h2-11,14-23,29,39-43,57H,24-28H2,1H3,(H3,51,52,61)(H,53,54,58)/t39-,40-,41-,42+,43+,50-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]Nc4nc5ccccc5s4)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.

2144897#14303

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; 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: 240.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 920.987 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.593; 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 · 2143929