Structure of molecule 17643

Molecule card · MolClass #17643

1983383

1983383: 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
17643
InChIKey
XCUIVRHJGVBVTN-UHFFFAOYSA-N
Canonical SMILES
CC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC1CCN(C1)c2nc4c(cc2(F))C(=O)C(CN4(c3ccc(F)cc3(F)))C(=O)O
Standard InChI
InChI=1S/C31H34F3N7O8/c1-14(36-28(45)21(11-23(35)42)38-30(48)49-31(2,3)4)27(44)37-16-7-8-40(12-16)26-20(34)10-17-24(43)18(29(46)47)13-41(25(17)39-26)22-6-5-15(32)9-19(22)33/h5-6,9-10,13-14,16,21H,7-8,11-12H2,1-4H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,48)(H,46,47)
Stored Murcko scaffold
n1c(ccc2[CH]C=CN(c3ccccc3)c12)N4CCCC4

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
210.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
689.64 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.971
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 · 1983383