Molecule card · MolClass #15461

3119417

3119417: 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: 15461
InChIKey: NNGDUQOBIRSCIM-UHFFFAOYSA-N
Canonical SMILES: N=C2C(CC1C(=O)N4CCCCC4(NC1N2C3CCCC3))S(=O)(=O)c5ccccc5
Standard InChI: InChI=1S/C22H20N4O3S/c23-20-18(30(28,29)16-10-2-1-3-11-16)14-17-21(26(20)15-8-4-5-9-15)24-19-12-6-7-13-25(19)22(17)27/h1-3,6-7,10-15,23H,4-5,8-9H2
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=3C=C(Sc4ccccc4)[CH]N(C13)C5CCCC5

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: 7; 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: 83.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.64; 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.

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 · 3119417