Molecule card · MolClass #16423

1539911

1539911: 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: 16423
InChIKey: PAZLPZQZBMFLGW-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cnn1c2ccc(F)cc2)C(=O)N(C)C3CCN(C)CC3
Standard InChI: InChI=1S/C18H23FN4O/c1-13-17(12-20-23(13)16-6-4-14(19)5-7-16)18(24)22(3)15-8-10-21(2)11-9-15/h4-7,12,15H,8-11H2,1-3H3
Stored Murcko scaffold: n1cc([CH][N]C2CCNCC2)cn1-c3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.453; 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 · 1539911