Molecule card · MolClass #13293

1919099

1919099: 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: 13293
InChIKey: QXGFWXTXJVMYCN-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1CCCCC1)N4c2ccccc2Sc3ccc(cc34)C(F)(F)F
Standard InChI: InChI=1S/C20H19F3N2OS/c21-20(22,23)14-8-9-18-16(12-14)25(15-6-2-3-7-17(15)27-18)19(26)13-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13H2
Stored Murcko scaffold: S1c2ccccc2N([CH]CN3CCCCC3)c4ccccc14

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.

OC1CCN(CC1)CC(=O)N1c2ccccc2Sc2ccc(cc12)C(F)(F)F#150987

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: 48.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.724; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919099