Molecule card · MolClass #13296

1919106

1919106: 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: 13296
InChIKey: BYIUAKQEWUPRQD-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1CCCCCC1)N4c2ccccc2Sc3ccc(cc34)C(F)(F)F
Standard InChI: InChI=1S/C21H21F3N2OS/c22-21(23,24)15-9-10-19-17(13-15)26(16-7-3-4-8-18(16)28-19)20(27)14-25-11-5-1-2-6-12-25/h3-4,7-10,13H,1-2,5-6,11-12,14H2
Stored Murcko scaffold: S1c2ccccc2N([CH]CN3CCCCCC3)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.

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: 48.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.082; 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 · 1919106