Molecule card · MolClass #18513

1972999

1972999: 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: 18513
InChIKey: BDOKYYVEUBFHKD-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC1C(C#N)C(N)NC(C1(C#N))SCC(=O)C2Cc3cc(ccc3(OC2(=O)))Br
Standard InChI: InChI=1S/C22H17BrN4O3S/c1-11(2)5-14-16(8-24)20(26)27-21(17(14)9-25)31-10-18(28)15-7-12-6-13(23)3-4-19(12)30-22(15)29/h3-4,6-7,11H,5,10H2,1-2H3,(H2,26,27)
Stored Murcko scaffold: n1ccccc1SC[CH]C=2[CH]Oc3ccccc3C2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.64; 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 · 1972999