Molecule card · MolClass #16550

1975171

1975171: 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: 16550
InChIKey: ACVDDGQMOZHVPI-UHFFFAOYSA-N
Canonical SMILES: CCc3nnc(NC(=O)CSC1NC(CC(C1(C#N))C(F)(F)F)c2cccs2)s3
Standard InChI: InChI=1S/C17H12F3N5OS3/c1-2-14-24-25-16(29-14)23-13(26)8-28-15-9(7-21)10(17(18,19)20)6-11(22-15)12-4-3-5-27-12/h3-6H,2,8H2,1H3,(H,23,25,26)
Stored Murcko scaffold: n1nc(sc1)N[CH]CSc2nc(ccc2)-c3sccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.149; 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 · 1975171