Molecule card · MolClass #18212

2075299

2075299: 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: 18212
InChIKey: RVVFEWHFBIRZKL-UHFFFAOYSA-N
Canonical SMILES: CC2NCC(CSCC(=O)Nc1cc(ccc1Cl)C(F)(F)F)C(CO)C2(O)
Standard InChI: InChI=1S/C17H16ClF3N2O3S/c1-9-16(26)12(6-24)10(5-22-9)7-27-8-15(25)23-14-4-11(17(19,20)21)2-3-13(14)18/h2-5,24,26H,6-8H2,1H3,(H,23,25)
Stored Murcko scaffold: n1cccc(c1)CSC[CH]Nc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.837; 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 · 2075299