Molecule card · MolClass #17404

1978266

1978266: 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: 17404
InChIKey: YVSUNUSFJSFYGU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(N)=C(C#N)C(C=2C(=O)CC(C)(C)CC=23)c4cc(cs4)Br
Standard InChI: InChI=1S/C23H22BrN3O2S/c1-23(2)9-17-21(18(28)10-23)20(19-8-13(24)12-30-19)16(11-25)22(26)27(17)14-4-6-15(29-3)7-5-14/h4-8,12,20H,9-10,26H2,1-3H3
Stored Murcko scaffold: s1cccc1C2C=CN(c3ccccc3)C4=C2[CH]CCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.902; 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 · 1978266