Molecule card · MolClass #18518

1973822

1973822: 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: 18518
InChIKey: QMZCAVAMFBAKBO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CN3c4ccccc4(C(=O)c2cc(C)ccc23)
Standard InChI: InChI=1S/C24H27N3O4/c1-3-31-24(30)26-12-10-17(11-13-26)25-22(28)15-27-20-7-5-4-6-18(20)23(29)19-14-16(2)8-9-21(19)27/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,28)
Stored Murcko scaffold: [N]1CCC(N[CH]CN2c3ccccc3[CH]c4ccccc42)CC1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.873; 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 · 1973822