Molecule card · MolClass #24727

4725-0298

4725-0298: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4725-0298Compound aggregation · compound_name
MolClass ID: 24727
InChIKey: IFFQBEHWFCRKBX-UHFFFAOYSA-N
Canonical SMILES: CN3c1ccccc1C(O)(CC(=O)c2ccc(cc2)C(C)(C)C)C3(=O)
Standard InChI: InChI=1S/C21H23NO3/c1-20(2,3)15-11-9-14(10-12-15)18(23)13-21(25)16-7-5-6-8-17(16)22(4)19(21)24/h5-12,25H,13H2,1-4H3
Stored Murcko scaffold: [N]1[CH]C(c2ccccc12)C[CH]c3ccccc3

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.

1974767#18108
CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152834
NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152859
CC(C)N1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc12#152865
Oc1ccccc1C(=O)CC1(O)C(=O)N(CC#C)c2ccccc21#152877
CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2cc(Br)ccc12#152961

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.219; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 4725-0298