Molecule card · MolClass #13762

3000299

3000299: 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: 13762
InChIKey: KPPLPROVUIEAQY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)n5cc(C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2))c4ccccc45
Standard InChI: InChI=1S/C23H21N5O4/c1-13(29)27-12-16(14-6-2-3-7-17(14)27)21(30)18-10-9-15-20(23(32)25-22(15)31)28(18)26-19-8-4-5-11-24-19/h2-12,15,18,20-21,30H,1H3,(H,24,26)(H,25,31,32)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CC4=C[N]c5ccccc54

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.081; 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 · 3000299