Molecule card · MolClass #18515

1970022

1970022: 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: 18515
InChIKey: RYCGKVWCQKLYAY-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(c1ccc(cc1)C(F)(F)F)sc2C(=O)NNC(=O)OCCC3CCCN3(C)
Standard InChI: InChI=1S/C20H23F3N4O3S/c1-12-16(31-18(24-12)13-5-7-14(8-6-13)20(21,22)23)17(28)25-26-19(29)30-11-9-15-4-3-10-27(15)2/h5-8,15H,3-4,9-11H2,1-2H3,(H,25,28)(H,26,29)
Stored Murcko scaffold: n1cc(sc1-c2ccccc2)[CH]NN[CH]OCCC3NCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.622; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1970022