Molecule card · MolClass #16906

2075298

2075298: 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: 16906
InChIKey: SCEBKPISLMNBKV-UHFFFAOYSA-N
Canonical SMILES: Cc1oc(cc1C(=O)NCCNc2nccc(n2)C(F)(F)F)c3cccs3
Standard InChI: InChI=1S/C17H15F3N4O2S/c1-10-11(9-12(26-10)13-3-2-8-27-13)15(25)21-6-7-23-16-22-5-4-14(24-16)17(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,25)(H,22,23,24)
Stored Murcko scaffold: n1cccnc1NCCN[CH]c2coc(c2)-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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.404; 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 · 2075298