Molecule card · MolClass #24602

0832-2785

0832-2785: 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: 0832-2785Compound aggregation · compound_name
MolClass ID: 24602
InChIKey: QKSJLCCTBFLQFV-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)C(NC(=O)c1ccc(C)cc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C24H34N2O2/c1-4-26(5-2)23(28)21(25-22(27)20-8-6-16(3)7-9-20)24-13-17-10-18(14-24)12-19(11-17)15-24/h6-9,17-19,21H,4-5,10-15H2,1-3H3,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCC23CC4CC(CC(C4)C2)C3

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.

1479025#13629
14735056#51595
AZM209#92221
AZM224#92234
AZM231#92241
AZM474#92473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.811; 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 · 0832-2785