Molecule card · MolClass #14259

2143497

2143497: 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: 14259
InChIKey: OAGMORLJVIEEHS-QWZAZXOUSA-N
Canonical SMILES: COCCOC(=O)N3C(=O)C%10(c2cc(C#CC1=CCCCC1)ccc23)(C(C(=O)N4CCc5cc(OC)c(cc5(C4))OC)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccc(cc9)OCCO))
Standard InChI: InChI=1S/C58H57N3O11/c1-67-31-32-71-57(66)60-46-26-21-38(20-19-37-13-7-4-8-14-37)33-45(46)58(56(60)65)49(54(63)59-28-27-42-34-47(68-2)48(69-3)35-43(42)36-59)51-55(64)72-52(40-17-11-6-12-18-40)50(39-15-9-5-10-16-39)61(51)53(58)41-22-24-44(25-23-41)70-30-29-62/h5-6,9-13,15-18,21-26,33-35,49-53,62H,4,7-8,14,27-32,36H2,1-3H3/t49-,50-,51-,52+,53+,58-/m0/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3[N][CH]C4(c3c2)C([CH]N5Cc6ccccc6CC5)C7[CH]OC(c8ccccc8)C(c9ccccc9)N7C4c%10ccccc%10

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.

2142857#14248
2144137#14282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 972.089 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.299; 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 · 2143497