Molecule card · MolClass #14351

3189125

3189125: 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: 14351
InChIKey: CCSDZJFKPLYACK-GDLILVIXSA-N
Canonical SMILES: OCCCN2C(=O)C4C5C(=O)OCCC=CC5(OC34(C=CCN(c1ccc(cc1)Cl)C(=O)C23))
Standard InChI: InChI=1S/C24H25ClN2O6/c25-15-6-8-16(9-7-15)26-11-3-10-24-19(18-17(33-24)5-1-2-14-32-23(18)31)21(29)27(12-4-13-28)20(24)22(26)30/h1,3,5-10,17-20,28H,2,4,11-14H2/t17-,18?,19+,20-,24?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCC=CC3OC42C=CCN([CH]C14)c5ccccc5

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.

3189126#14352
3189256#14358

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: 472.919 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.758; 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 · 3189125