Molecule card · MolClass #15185

3025485

3025485: 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: 15185
InChIKey: OFMJDTFRYSYGLK-VXBULBDJSA-N
Canonical SMILES: Cc3cc(C=C1C(=N)N2C=CSC2(=NC1(=O)))c(C)n3c4ccccc4
Standard InChI: InChI=1S/C19H16N4OS/c1-12-10-14(13(2)23(12)15-6-4-3-5-7-15)11-16-17(20)22-8-9-25-19(22)21-18(16)24/h3-11,20H,1-2H3/b16-11-,20-17?
Stored Murcko scaffold: N=1[CH]C(=Cc2ccn(c2)-c3ccccc3)[CH]N4C=CSC14

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.

CC1=CSC2=NC(=O)C(=Cc3cc(C)n(c3C)c3cccc(Cl)c3)C(=N)N12#151481

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.592; 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 · 3025485