Molecule card · MolClass #13887

3068191

3068191: 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: 13887
InChIKey: QDGYMWPBIKSABL-DLFZDVPBSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(=O)N4CCCCC4)
Standard InChI: InChI=1S/C31H40N2O6/c1-30(2,3)39-26(35)17-18-31(29(36)33-19-8-5-9-20-33)27(23-11-6-4-7-12-23)38-28(32-31)24-13-15-25(16-14-24)37-22-10-21-34/h4,6-7,11-16,27,34H,5,8-10,17-22H2,1-3H3/t27-,31-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]N3CCCCC3)c4ccccc4

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.

3186898#13892
3186993#13894
3067968#14024
3068425#14047
3068645#14049

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.986; 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 · 3068191