Molecule card · MolClass #14233

2142093

2142093: 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: 14233
InChIKey: IUBJJZDGPMLHDU-DFSPRCJXSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C9(c1cc(C#CCC(C(=O)OC)C(=O)OC)ccc12)(C(C(=O)N3CCN(CC3)c4ncccn4)C7C(=O)OC(c5ccccc5)C(c6ccccc6)N7C9(c8ccc(cc8)OCCO))
Standard InChI: InChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-42-23-18-35(12-10-17-40(49(64)70-2)50(65)71-3)34-41(42)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-11-25-57-53)45-51(66)74-46(37-15-8-5-9-16-37)44(36-13-6-4-7-14-36)61(45)47(55)38-19-21-39(22-20-38)72-31-30-62/h4-9,11,13-16,18-25,34,40,43-47,62H,17,26-33H2,1-3H3/t43-,44-,45-,46+,47+,55-/m1/s1
Stored Murcko scaffold: n1cccnc1N2CCN([CH]C3C4[CH]OC(c5ccccc5)C(c6ccccc6)N4C(c7ccccc7)C83[CH][N]c9ccccc98)CC2

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.

2142053#14211
2142013#14212
2142653#14214
2142693#14216
2142973#14232
2142733#14237
2143333#14246
2143373#14251
2143933#14267
2143973#14271
2144013#14274
2144661#14289
2144741#14295
2144781#14296
2144821#14299
2144901#14304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1007.052 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.086; 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 · 2142093