Molecule card · MolClass #4192

104775-36-2

104775-36-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4192
InChIKey: JTAGHJPZEDNHHA-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c1cccc(c1)NCC(=O)NCCc2ccc(OC)c(c2)OC
Standard InChI: InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)
Stored Murcko scaffold: c1ccc(cc1)NC[CH]NCCc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.675; 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.

Toxicity Benchmark
Dataset #5 · 104775-36-2
Ames Categorization
Dataset #6 · 104775-36-2