Molecule card · MolClass #17783

1982237

1982237: 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: 17783
InChIKey: SKIJVPGAWKSSJO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N5C=6CC(C)(C)CC(=O)C=6(C(c2ccccc2)C=4C(=O)c3ccccc3C=45)
Standard InChI: InChI=1S/C31H27NO2/c1-19-13-15-21(16-14-19)32-24-17-31(2,3)18-25(33)27(24)26(20-9-5-4-6-10-20)28-29(32)22-11-7-8-12-23(22)30(28)34/h4-16,26H,17-18H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)N2C=3c4ccccc4[CH]C3C(c5ccccc5)C=6[CH]CCCC62

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: 37.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.771; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1982237