Molecule card · MolClass #17961

1365748

1365748: 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: 17961
InChIKey: MYVDNPSHEJVSSA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)n3c(C)nc2cc(ccc23)C(=O)NCc4ccccc4(OC)
Standard InChI: InChI=1S/C25H25N3O3/c1-4-31-21-12-10-20(11-13-21)28-17(2)27-22-15-18(9-14-23(22)28)25(29)26-16-19-7-5-6-8-24(19)30-3/h5-15H,4,16H2,1-3H3,(H,26,29)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccc([CH]NCc4ccccc4)cc13

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: 2; 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: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.002; 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 · 1365748