Molecule card · MolClass #14360

3189373

3189373: 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: 14360
InChIKey: WRRUYAFOSHOCJN-FNTMRJQWSA-N
Canonical SMILES: CC(C)C(CO)N1C(=O)C3C4C(=O)OCC=CC4(OC23(C=CCN(C(C)C)C(=O)C12))
Standard InChI: InChI=1S/C22H30N2O6/c1-12(2)14(11-25)24-18-20(27)23(13(3)4)9-6-8-22(18)17(19(24)26)16-15(30-22)7-5-10-29-21(16)28/h5-8,12-18,25H,9-11H2,1-4H3/t14?,15-,16+,17+,18-,22?/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.

3069761#14361
3189377#14362
3189378#14363

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: 418.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.052; 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 · 3189373