Molecule card · MolClass #14230

2142913

2142913: 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: 14230
InChIKey: IQCHXOBQJKKYDY-CRMPGRQESA-N
Canonical SMILES: COCCOC(=O)N3C(=O)C9(c2cc(C#Cc1ccc(cc1)OC)ccc23)(C(C(=O)N4CCCCCCC4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(O)cc8))
Standard InChI: InChI=1S/C53H51N3O9/c1-62-32-33-64-52(61)55-43-29-22-36(19-18-35-20-27-41(63-2)28-21-35)34-42(43)53(51(55)60)44(49(58)54-30-12-4-3-5-13-31-54)46-50(59)65-47(38-16-10-7-11-17-38)45(37-14-8-6-9-15-37)56(46)48(53)39-23-25-40(57)26-24-39/h6-11,14-17,20-29,34,44-48,57H,3-5,12-13,30-33H2,1-2H3/t44-,45-,46-,47+,48+,53-/m1/s1
Stored Murcko scaffold: C(#Cc1ccc2[N][CH]C3(c2c1)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C3c8ccccc8)c9ccccc9

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.

2141953#14213
2142593#14221
2143233#14236
2143873#14261

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 873.989 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.774; 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 · 2142913