Structure of molecule 4851

Molecule card · MolClass #4851

127045-41-4

127045-41-4: 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
4851
InChIKey
XAGMUUZPGZWTRP-UHFFFAOYSA-N
Canonical SMILES
CC3COc1c4c(cc(F)c1C2(N)(CC2))C(=O)C(=CN34)C(=O)O
Standard InChI
InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)
Stored Murcko scaffold
O1c2c(ccc3[CH]C=CN(c32)CC1)C4CC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
92.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
318.3 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.799
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 · 127045-41-4