Molecule card · MolClass #16373

2069523

2069523: 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: 16373
InChIKey: VNNCPRMYHRGUQU-UHFFFAOYSA-N
Canonical SMILES: OC2CCCCC2(NCCNc1nccc(n1)C(F)(F)F)
Standard InChI: InChI=1S/C13H19F3N4O/c14-13(15,16)11-5-6-18-12(20-11)19-8-7-17-9-3-1-2-4-10(9)21/h5-6,9-10,17,21H,1-4,7-8H2,(H,18,19,20)
Stored Murcko scaffold: n1cccnc1NCCNC2CCCCC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2; 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 · 2069523