Molecule card · MolClass #16875

1982935

1982935: 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: 16875
InChIKey: TVWZPZULCDHELU-NGQZJGFESA-N
Canonical SMILES: Cc1cc(C)c(c(C)c1)C2C(=O)C4C(C2(=O))N5CCCN5(C4(c3ccccc3))
Standard InChI: InChI=1S/C24H26N2O2/c1-14-12-15(2)18(16(3)13-14)19-23(27)20-21(17-8-5-4-6-9-17)25-10-7-11-26(25)22(20)24(19)28/h4-6,8-9,12-13,19-22H,7,10-11H2,1-3H3/t19?,20-,21-,22+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2[CH]C3N4N(CCC4)C(c5ccccc5)C3[CH]2

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: 4; 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: 40.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.624; 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 · 1982935