Molecule card · MolClass #14913

3032556

3032556: 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: 14913
InChIKey: MXTRVWPWRIYFFB-HSDIOQNSSA-N
Canonical SMILES: CCC5NN4C(=O)CC(COc1ccc(cc1(OC))C=C3C(=O)N=C2N(C=CS2)C3(=N))NC4S5
Standard InChI: InChI=1S/C22H18N6O4S2/c1-3-17-26-28-18(29)10-13(24-22(28)34-17)11-32-15-5-4-12(9-16(15)31-2)8-14-19(23)27-6-7-33-21(27)25-20(14)30/h4-10,23H,3,11H2,1-2H3/b14-8-,23-19?
Stored Murcko scaffold: N=1[CH]C(=Cc2ccc(OCC=3N=C4SC=NN4[CH]C3)cc2)[CH]N5C=CSC15

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.549 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.931; 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 · 3032556