Molecule card · MolClass #13807

3130769

3130769: 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: 13807
InChIKey: LFCILNBOBBSWDY-GAJJJDQQSA-N
Canonical SMILES: CCOC(=O)NN=C4CC(O)C(O)C2C4(CCC1C(=O)N(C(=O)C12)c3ccc(F)cc3(F))
Standard InChI: InChI=1S/C21H23F2N3O6/c1-2-32-21(31)25-24-13-8-15(27)18(28)16-10(13)4-5-11-17(16)20(30)26(19(11)29)14-6-3-9(22)7-12(14)23/h3,6-7,10-11,15-18,27-28H,2,4-5,8H2,1H3,(H,25,31)/b24-13+/t10-,11+,15+,16?,17+,18+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CCC4[CH]CCCC4C3[CH]2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.071; 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.

Auto-fluorescence Prediction
Dataset #13 · 3130769