Molecule card · MolClass #13761

3000297

3000297: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13761
InChIKey: HGQVDEBTMBTOLN-UHFFFAOYSA-N
Canonical SMILES: O=C4NC(=O)C3C4(C=CC(C(O)C1CCC=CC1)N3(Nc2ccccn2))
Standard InChI: InChI=1S/C19H22N4O3/c24-17(12-6-2-1-3-7-12)14-10-9-13-16(19(26)21-18(13)25)23(14)22-15-8-4-5-11-20-15/h1-2,4-5,8-14,16-17,24H,3,6-7H2,(H,20,22)(H,21,25,26)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CC4CC=CCC4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.755; 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 · 3000297