Molecule card · MolClass #16801

1977088

1977088: 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: 16801
InChIKey: XMBYJBFKQITXES-UHFFFAOYSA-N
Canonical SMILES: NC(=O)C1CCN(CC1)c5ncnc3c5(c(cn3(c2cccc(c2)C(F)(F)F))c4ccccc4)
Standard InChI: InChI=1S/C25H22F3N5O/c26-25(27,28)18-7-4-8-19(13-18)33-14-20(16-5-2-1-3-6-16)21-23(30-15-31-24(21)33)32-11-9-17(10-12-32)22(29)34/h1-8,13-15,17H,9-12H2,(H2,29,34)
Stored Murcko scaffold: n1cnc(c2c1n(cc2-c3ccccc3)-c4ccccc4)N5CCCCC5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.76; 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 · 1977088