Molecule card · MolClass #18123

3118419

3118419: 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: 18123
InChIKey: QJNDWAGIQQZMQI-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nc1CCCCCc1c(n2)C(F)(F)F)NCCC3=CCCCC3
Standard InChI: InChI=1S/C20H26F3N3OS/c21-20(22,23)18-15-9-5-2-6-10-16(15)25-19(26-18)28-13-17(27)24-12-11-14-7-3-1-4-8-14/h7H,1-6,8-13H2,(H,24,27)
Stored Murcko scaffold: n1cc2c(nc1SC[CH]NCCC3=CCCCC3)CCCCC2

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: 2; 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: 80.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.025; 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 · 3118419