Molecule card · MolClass #14194

2141973

2141973: 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: 14194
InChIKey: XWAXQDFDXYHUCQ-IEGQRRDXSA-N
Canonical SMILES: COCCOC(=O)N3C(=O)C%10(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)N4CCN(CC4)c5ncccn5)C8C(=O)OC(c6ccccc6)C(c7ccccc7)N8C%10(c9ccc(cc9)OCCO))
Standard InChI: InChI=1S/C56H52N6O10/c1-68-34-35-71-55(67)61-45-25-18-38(15-14-37-16-21-42(69-2)22-17-37)36-44(45)56(53(61)66)46(51(64)59-28-30-60(31-29-59)54-57-26-9-27-58-54)48-52(65)72-49(40-12-7-4-8-13-40)47(39-10-5-3-6-11-39)62(48)50(56)41-19-23-43(24-20-41)70-33-32-63/h3-13,16-27,36,46-50,63H,28-35H2,1-2H3/t46-,47-,48-,49+,50+,56-/m1/s1
Stored Murcko scaffold: C(#Cc1ccc2[N][CH]C3(c2c1)C([CH]N4CCN(c5ncccn5)CC4)C6[CH]OC(c7ccccc7)C(c8ccccc8)N6C3c9ccccc9)c%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.

2142613#14210
2142933#14231
2143253#14239

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; 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: 173.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 969.048 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.961; 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 · 2141973