Molecule card · MolClass #16691

1966423

1966423: 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: 16691
InChIKey: KTKQNZXVDROKMB-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCCn1ccnc1)C2CCN(CC2)C3CCC(CN3)C(F)(F)F
Standard InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)15-2-3-16(24-12-15)26-9-4-14(5-10-26)17(27)23-6-1-8-25-11-7-22-13-25/h2-3,7,11-14H,1,4-6,8-10H2,(H,23,27)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]C2CCN(c3ncccc3)CC2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.03; 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 · 1966423