Molecule card · MolClass #17448

1966722

1966722: 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: 17448
InChIKey: REQWLBFJECMRSM-UUYOSTAYSA-N
Canonical SMILES: Cc2nc(C1CNCCC1C(F)(F)F)sc2C(=O)NNC(=O)CC5=C(C)C(=Cc3ccc(cc3)S(C)=O)c4ccc(F)cc45
Standard InChI: InChI=1S/C31H24F4N4O3S2/c1-16-22(12-18-4-7-20(8-5-18)44(3)42)21-9-6-19(32)13-24(21)23(16)14-27(40)38-39-29(41)28-17(2)37-30(43-28)25-15-36-11-10-26(25)31(33,34)35/h4-13,15H,14H2,1-3H3,(H,38,40)(H,39,41)/b22-12-
Stored Murcko scaffold: n1cccc(c1)-c2ncc(s2)[CH]NN[CH]CC3=CC(=Cc4ccccc4)c5ccccc53

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: 5; 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: 148.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.773; 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 · 1966722