Molecule card · MolClass #14357

3069727

3069727: 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: 14357
InChIKey: RYSGSAXCLGVMTR-ZDSBVPGZSA-N
Canonical SMILES: OCCN2C(=O)C4C5C(=O)OCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C23H31N3O7/c27-12-9-26-19-21(29)25(8-7-24-10-14-31-15-11-24)6-3-5-23(19)18(20(26)28)17-16(33-23)4-1-2-13-32-22(17)30/h1,3-5,16-19,27H,2,6-15H2/t16-,17?,18+,19-,23?/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
3189379#14364

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: 461.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.335; 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 · 3069727