Molecule card · MolClass #2365

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.: 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

Imported compound names: .Compound accumulation in C. elegans · compound_name
MolClass ID: 2365
InChIKey: KAKMZDNVAMZPMY-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCNc1ccc(cc1Cl)[N+](=O)[O-])c2ccc(F)cc2
Standard InChI: InChI=1S/C15H13ClFN3O3/c16-13-9-12(20(22)23)5-6-14(13)18-7-8-19-15(21)10-1-3-11(17)4-2-10/h1-6,9,18H,7-8H2,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCCNc2ccccc2

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.

[O-][N+](=O)c1cc(ccc1NCCNC(=O)c1c(C)cc(C)cc1C)C(F)(F)F#154777

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.734 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.56; 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.

Compound accumulation in C. elegans
Dataset #4 · -11.5126606924239