Molecule card · MolClass #15076

1739369

1739369: 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: 15076
InChIKey: AEKVVFMDSAVEKH-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1(C))n4nc2CS(=O)Cc2c4(NC(=O)c3ccc(o3)Br)
Standard InChI: InChI=1S/C18H16BrN3O3S/c1-10-4-3-5-14(11(10)2)22-17(12-8-26(24)9-13(12)21-22)20-18(23)15-6-7-16(19)25-15/h3-7H,8-9H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1c2c(c(N[CH]c3occc3)n1-c4ccccc4)CSC2

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.

4251681#29216
24814409#44403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.961; 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 · 1739369