Molecule card · MolClass #16170

3035202

3035202: 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: 16170
InChIKey: MIFJNPHKAKCNSD-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(C(=O)O)C(CC=1(C))C(=O)Nc2ccc(c(C)c2)n3cnnn3
Standard InChI: InChI=1S/C18H21N5O3/c1-10-7-14(15(18(25)26)8-11(10)2)17(24)20-13-4-5-16(12(3)6-13)23-9-19-21-22-23/h4-6,9,14-15H,7-8H2,1-3H3,(H,20,24)(H,25,26)
Stored Murcko scaffold: n1ncn(n1)-c2ccc(cc2)N[CH]C3CC=CCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.099; 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 · 3035202