Molecule card · MolClass #14364

3189379

3189379: 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: 14364
InChIKey: ILKRHUVQCOUYFN-CMJKMYGHSA-N
Canonical SMILES: CC(CO)N2C(=O)C4C5C(=O)OCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C24H33N3O7/c1-16(15-28)27-20-22(30)26(9-8-25-10-13-32-14-11-25)7-4-6-24(20)19(21(27)29)18-17(34-24)5-2-3-12-33-23(18)31/h2,4-6,16-20,28H,3,7-15H2,1H3/t16?,17-,18?,19+,20-,24?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCC=CC3OC42C=CCN([CH]C14)CCN5CCOCC5

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.

3069679#14350
3069727#14357

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.875; 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 · 3189379