Molecule card · MolClass #17012

3122846

3122846: 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: 17012
InChIKey: HCRCZLNQDXPWHO-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(=O)C2CC(=NO2)c3cn(CC)nc3(C)
Standard InChI: InChI=1S/C18H22N4O2/c1-4-13-6-8-14(9-7-13)19-18(23)17-10-16(21-24-17)15-11-22(5-2)20-12(15)3/h6-9,11,17H,4-5,10H2,1-3H3,(H,19,23)
Stored Murcko scaffold: N=1OC([CH]Nc2ccccc2)CC1c3cn[nH]c3

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.

4250291#45009
24788940#45464

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 68.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.593; 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 · 3122846