Molecule card · MolClass #14363

3189378

3189378: 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: 14363
InChIKey: JXGYZNMBEGQNLU-QMDRVPINSA-N
Canonical SMILES: CC(C)C(CO)N1C(=O)C3C4C(=O)OCC=CC4(OC23(C=CCN(C(=O)C12)C(C)(C)C))
Standard InChI: InChI=1S/C23H32N2O6/c1-13(2)14(12-26)25-18-20(28)24(22(3,4)5)10-7-9-23(18)17(19(25)27)16-15(31-23)8-6-11-30-21(16)29/h6-9,13-18,26H,10-12H2,1-5H3/t14?,15-,16+,17+,18-,23?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCC=CC4OC23C=CC1

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.

3189373#14360
3069761#14361
3189377#14362

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.469; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3189378