Molecule card · MolClass #16720

3034710

3034710: 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: 16720
InChIKey: FTMDHCWUJYGKHU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc3c(c1)cc4C(=O)N(CC(=O)N2CCCC2)NC(C)n34
Standard InChI: InChI=1S/C18H20N4O2/c1-12-5-6-15-14(9-12)10-16-18(24)21(19-13(2)22(15)16)11-17(23)20-7-3-4-8-20/h5-6,9-10H,3-4,7-8,11H2,1-2H3
Stored Murcko scaffold: N1=Cn2c(cc3ccccc32)[CH]N1C[CH]N4CCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.563; 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 · 3034710