Molecule card · MolClass #13999

3068603

3068603: 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: 13999
InChIKey: ZUNHBTOBGHFDAY-NHZFLZHXSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC34(N=C(OC4(c1ccccc1N(CCS(=O)(=O)c2ccccc2)C3(=O)))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C34H38N2O8S/c1-33(2,3)44-29(38)18-19-34-30(43-31(35-34)24-14-16-25(17-15-24)42-22-9-21-37)27-12-7-8-13-28(27)36(32(34)39)20-23-45(40,41)26-10-5-4-6-11-26/h4-8,10-17,30,37H,9,18-23H2,1-3H3/t30-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3N([CH]C12)CCSc4ccccc4)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.

3068365#13924
3187457#13969
3187540#13992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.741 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.934; 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 · 3068603