Structure of molecule 7479

Molecule card · MolClass #7479

54083-22-6

54083-22-6: 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
7479
InChIKey
FBTUMDXHSRTGRV-UHFFFAOYSA-N
Canonical SMILES
COc2cccc3C(=O)c4c(O)c5CC(O)(CC(OC1CC(N)C(O)C(C)O1)c5(c(O)c4(C(=O)c23)))C(C)=NNC(=O)c6ccccc6
Standard InChI
InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)
Stored Murcko scaffold
N(=CC1Cc2cc3cc4ccccc4cc3cc2C(OC5OCCCC5)C1)N[CH]c6ccccc6

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
210.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
645.657 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.269
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 · 54083-22-6