Molecule card · MolClass #18465

1911620

1911620: 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: 18465
InChIKey: VTHZIJFWMDYIHS-XDOYNYLZSA-N
Canonical SMILES: Cc1cccc(c1)N=C4C(=O)N(c2ccccc2)c3ccccc34
Standard InChI: InChI=1S/C21H16N2O/c1-15-8-7-9-16(14-15)22-20-18-12-5-6-13-19(18)23(21(20)24)17-10-3-2-4-11-17/h2-14H,1H3/b22-20-
Stored Murcko scaffold: N(c1ccccc1)=C2[CH]N(c3ccccc3)c4ccccc24

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.396; 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 · 1911620