Molecule card · MolClass #16553

2067374

2067374: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16553
InChIKey: VNYUJXYERWXHOX-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2ncnc1ccccc12)Nc3cc(ccc3Cl)C(F)(F)F
Standard InChI: InChI=1S/C17H11ClF3N3OS/c18-12-6-5-10(17(19,20)21)7-14(12)24-15(25)8-26-16-11-3-1-2-4-13(11)22-9-23-16/h1-7,9H,8H2,(H,24,25)
Stored Murcko scaffold: n1cnc2ccccc2c1SC[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.804 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.188; 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 · 2067374