Molecule card · MolClass #18121

1978598

1978598: 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: 18121
InChIKey: AVWPQTBOJXAZEE-JXAWBTAJSA-N
Canonical SMILES: CCCC2=NN(C(=O)C2(=CNC1CC(C)(C)NC(C)(C)C1))c3ccc(F)cc3
Standard InChI: InChI=1S/C22H31FN4O/c1-6-7-19-18(14-24-16-12-21(2,3)26-22(4,5)13-16)20(28)27(25-19)17-10-8-15(23)9-11-17/h8-11,14,16,24,26H,6-7,12-13H2,1-5H3/b18-14-
Stored Murcko scaffold: N1=CC(=CNC2CCNCC2)[CH]N1c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.513; 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 · 1978598