Molecule card · MolClass #7504

77121-90-5

77121-90-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 7504
InChIKey: TUEYGBZZQFXBOS-PODHPLMESA-N
Canonical SMILES: COc2cccc3C(=O)c4c(O)c5CC(O)(CC(OC1CC(N)C(OC)C(C)O1)c5(c(O)c4(C(=O)c23)))C(=O)CO
Standard InChI: InChI=1S/C28H31NO11/c1-11-27(38-3)14(29)7-18(39-11)40-16-9-28(36,17(31)10-30)8-13-20(16)26(35)22-21(24(13)33)23(32)12-5-4-6-15(37-2)19(12)25(22)34/h4-6,11,14,16,18,27,30,33,35-36H,7-10,29H2,1-3H3/t11-,14-,16-,18-,27+,28-/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.046; 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.

Ames Categorization
Dataset #6 · 77121-90-5