Molecule card · MolClass #18398

3123256

3123256: 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

MolClass ID: 18398
InChIKey: PHVNNHBJHLPOII-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc5c(c1)N(Cc2nc(oc2(C))c3cccc(c3)Cl)C(=O)C4CCCN45
Standard InChI: InChI=1S/C24H22ClN3O4/c1-14-18(26-22(32-14)15-5-3-6-17(25)11-15)13-28-21-12-16(24(30)31-2)8-9-19(21)27-10-4-7-20(27)23(28)29/h3,5-6,8-9,11-12,20H,4,7,10,13H2,1-2H3
Stored Murcko scaffold: n1c(occ1CN2[CH]C3N(c4ccccc42)CCC3)-c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.64; 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.

Auto-fluorescence Prediction
Dataset #13 · 3123256