Molecule card · MolClass #24831

C387-0123

C387-0123: 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

Imported compound names: C387-0123Compound aggregation · compound_name
MolClass ID: 24831
InChIKey: DUFWRFVBAPOSFU-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)c3cc(Nc1ccc(cc1)OC)nc2ccccc23
Standard InChI: InChI=1S/C21H23N3O2/c1-4-14(2)22-21(25)18-13-20(24-19-8-6-5-7-17(18)19)23-15-9-11-16(26-3)12-10-15/h5-14H,4H2,1-3H3,(H,22,25)(H,23,24)
Stored Murcko scaffold: n1c(ccc2ccccc12)Nc3ccccc3

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.

2383#20831
22402216#50202
22400648#50251

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.626; 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.

Compound aggregation
Dataset #16 · C387-0123