Molecule card · MolClass #16387

3044215

3044215: 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: 16387
InChIKey: OQQBRRZAISDAKX-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)c2nc(c1cccc(F)c1)n3CCCCCc23
Standard InChI: InChI=1S/C18H22FN3O/c1-12(2)20-18(23)16-15-9-4-3-5-10-22(15)17(21-16)13-7-6-8-14(19)11-13/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1cc2n(c1-c3ccccc3)CCCCC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.974; 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 · 3044215