Molecule card · MolClass #5761

58152-03-7

58152-03-7: 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: 5761
InChIKey: FKUBJJWMDAIUCM-UHFFFAOYSA-N
Canonical SMILES: CNC1C(O)C(CCC1(C)(O))OC3C(CC(N)C(OC2CC(CN)C(O)C(O)C2(O))C3(O))NC(=O)C(O)CN
Standard InChI: InChI=1S/C24H47N5O10/c1-24(37)4-3-13(17(33)22(24)28-2)38-21-11(29-23(36)12(30)8-26)6-10(27)20(19(21)35)39-14-5-9(7-25)15(31)18(34)16(14)32/h9-22,28,30-35,37H,3-8,25-27H2,1-2H3,(H,29,36)
Stored Murcko scaffold: O(C1CCCCC1)C2CCCC(OC3CCCCC3)C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 12; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 279.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.495; 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 · 58152-03-7