Molecule card · MolClass #7603

93780-96-2

93780-96-2: 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: 7603
InChIKey: BXJBQIRUMHGZCB-MHTWAQMVSA-N
Canonical SMILES: OC6C(O)C1OC1c4c6(ccc3cc5ccc2ccccc2c5(nc34))
Standard InChI: InChI=1S/C21H15NO3/c23-18-14-8-7-12-9-11-6-5-10-3-1-2-4-13(10)16(11)22-17(12)15(14)20-21(25-20)19(18)24/h1-9,18-21,23-24H/t18-,19+,20-,21+/m1/s1
Stored Murcko scaffold: n1c2c(ccc3ccccc32)cc4ccc5c(c14)C6OC6CC5

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.

93780-95-1#4100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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.

Ames Categorization
Dataset #6 · 93780-96-2