Molecule card · MolClass #18250

3021358

3021358: 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: 18250
InChIKey: HOMBYHPWJGJCTF-WYMLVPIESA-N
Canonical SMILES: O=C2NC(=O)N(C(=O)C2(=CNCCC1=CCCCC1))c3ccccc3(F)
Standard InChI: InChI=1S/C19H20FN3O3/c20-15-8-4-5-9-16(15)23-18(25)14(17(24)22-19(23)26)12-21-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,21H,1-3,7,10-11H2,(H,22,24,26)/b14-12+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=CNCCC3=CCCCC3)[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: 6; 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: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.393; 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 · 3021358