Molecule card · MolClass #14244

2143273

2143273: 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: 14244
InChIKey: QFXJITDSZORFDN-BFNUOTARSA-N
Canonical SMILES: COCCOC(=O)N2C(=O)C8(c1cc(C#CCNC(N)=O)ccc12)(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI: InChI=1S/C50H53N5O10/c1-62-30-31-64-49(61)54-39-24-19-33(14-13-25-52-48(51)60)32-38(39)50(47(54)59)40(45(57)53-26-11-3-2-4-12-27-53)42-46(58)65-43(35-17-9-6-10-18-35)41(34-15-7-5-8-16-34)55(42)44(50)36-20-22-37(23-21-36)63-29-28-56/h5-10,15-24,32,40-44,56H,2-4,11-12,25-31H2,1H3,(H3,51,52,60)/t40-,41-,42-,43+,44+,50-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc13)C([CH]N4CCCCCCC4)C5[CH]OC(c6ccccc6)C(c7ccccc7)N5C2c8ccccc8

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.

2143313#14243
2144641#14286
2144721#14292
2143353#18548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 883.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.051; 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 · 2143273