Molecule card · MolClass #15435

3118653

3118653: 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: 15435
InChIKey: RVOAWJXKUMBGJR-VLGSPTGOSA-N
Canonical SMILES: Cc1cc(C)c2NC(=O)C(c2(c1))=C4C(=O)N3CN(CN=C3S4)c5cccc(c5)Br
Standard InChI: InChI=1S/C21H17BrN4O2S/c1-11-6-12(2)17-15(7-11)16(19(27)24-17)18-20(28)26-10-25(9-23-21(26)29-18)14-5-3-4-13(22)8-14/h3-8H,9-10H2,1-2H3,(H,24,27)/b18-16-
Stored Murcko scaffold: N1=C2SC([CH]N2CN(c3ccccc3)C1)=C4[CH]Nc5ccccc54

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.262; 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 · 3118653