Molecule card · MolClass #14312

3068772

3068772: 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: 14312
InChIKey: HCKGUIJYGGRTEP-NMUGWXHBSA-N
Canonical SMILES: CCOC(=O)C2CC=CCC(C(=O)OCC)C(=O)OC3C(OC(=O)Nc1ccc(C#N)cc1)C(CO)OC(OC)C3(OC2(=O))
Standard InChI: InChI=1S/C29H34N2O13/c1-4-39-24(33)18-8-6-7-9-19(25(34)40-5-2)27(36)43-23-22(42-26(18)35)21(20(15-32)41-28(23)38-3)44-29(37)31-17-12-10-16(14-30)11-13-17/h6-7,10-13,18-23,28,32H,4-5,8-9,15H2,1-3H3,(H,31,37)/b7-6+/t18-,19-,20-,21-,22+,23-,28+/m1/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC3O[CH]CCC=CCC[CH]OC23

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.

3188752#14309
3188876#14311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.855; 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 · 3068772