Molecule card · MolClass #13747

3000685

3000685: 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: 13747
InChIKey: OZYIIADHSBRQDN-UHFFFAOYSA-N
Canonical SMILES: OC(C3C=CC1C(=O)N(C(=O)C1N3(Nc2ccccc2(F)))c4ccccc4)c6ccc(c5ccccc5)s6
Standard InChI: InChI=1S/C30H24FN3O3S/c31-22-13-7-8-14-23(22)32-34-24(28(35)26-18-17-25(38-26)19-9-3-1-4-10-19)16-15-21-27(34)30(37)33(29(21)36)20-11-5-2-6-12-20/h1-18,21,24,27-28,32,35H
Stored Murcko scaffold: s1c(ccc1CC2C=CC3[CH]N([CH]C3N2Nc4ccccc4)c5ccccc5)-c6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.622; 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 · 3000685