Molecule card · MolClass #17059

2061317

2061317: 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: 17059
InChIKey: JTPQSXJEXQMDHN-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)c2nn(cc2(CCC(=O)O))c3ccccc3
Standard InChI: InChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)-c3ccccc3

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.

1913594#12469
2061271#16078
1186021#17995
4264043#30008
17505331#35097
24831907#45588
24826682#47564
24831131#47975
24828629#48991
22403296#50218
17415897#50863
KM 04991#80518
SP 01076#81366
CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#152653
COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#153225
CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1#153333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 81.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.463; 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 · 2061317