Molecule card · MolClass #17398

3120814

3120814: 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: 17398
InChIKey: SIHOQPIUYQALDJ-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)Cn2nc(cc2(C))NC(=O)c3cc(no3)c4ccc(F)cc4
Standard InChI: InChI=1S/C22H24FN5O3/c1-14-7-9-27(10-8-14)21(29)13-28-15(2)11-20(25-28)24-22(30)19-12-18(26-31-19)16-3-5-17(23)6-4-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,25,30)
Stored Murcko scaffold: n1oc([CH]Nc2nn(cc2)C[CH]N3CCCCC3)cc1-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.074; 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 · 3120814