Molecule card · MolClass #7485

70222-95-6

70222-95-6: 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: 7485
InChIKey: GCTDNKDBEKYVPV-UHFFFAOYSA-N
Canonical SMILES: COc1cccc2C(=O)c3c(O)c4C(CC(O)(Cc4(c(O)c3(C(=O)c12)))C(=O)CO)OC5CC(C(O)C(C)O5)N(C)C
Standard InChI: InChI=1S/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)22-23(26(14)35)27(36)20-13(25(22)34)6-5-7-16(20)39-4/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3
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: 183.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.574 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.156; 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.

Toxicity Benchmark
Dataset #5 · 70222-95-6